Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB022714 (Paraxanthine)
Mrv1652309042000252D 13 14 0 0 0 0 999 V2000 12.5271 -15.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 -16.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7571 -17.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4875 -16.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4875 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -16.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2721 -17.9676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -18.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2721 -16.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 -16.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -15.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 -18.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 9 1 0 0 0 0 M END > <DATABASE_ID> FDB022714 > <DATABASE_NAME> foodb > <SMILES> CN1C=NC2=C1C(=O)N(C)C(=O)N2 > <INCHI_IDENTIFIER> InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) > <INCHI_KEY> QUNWUDVFRNGTCO-UHFFFAOYSA-N > <FORMULA> C7H8N4O2 > <MOLECULAR_WEIGHT> 180.164 > <EXACT_MASS> 180.06472552 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 16.865495165097393 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione > <ALOGPS_LOGP> -0.63 > <JCHEM_LOGP> 0.24028833966666654 > <ALOGPS_LOGS> -1.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.761286686077602 > <JCHEM_PKA_STRONGEST_BASIC> -0.8667931938763297 > <JCHEM_POLAR_SURFACE_AREA> 67.23 > <JCHEM_REFRACTIVITY> 46.715300000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.13e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> paraxanthine > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB022714 (Paraxanthine)