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 FDB022835 (Cyanate)
Mrv1652305221920562D 3 2 0 0 0 0 999 V2000 2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 M CHG 1 3 -1 M END > <DATABASE_ID> FDB022835 > <DATABASE_NAME> foodb > <SMILES> [O-]C#N > <INCHI_IDENTIFIER> InChI=1S/CHNO/c2-1-3/h3H/p-1 > <INCHI_KEY> XLJMAIOERFSOGZ-UHFFFAOYSA-M > <FORMULA> CNO > <MOLECULAR_WEIGHT> 42.0168 > <EXACT_MASS> 41.997988627 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 2.763744816499056 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> -1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> cyanate > <ALOGPS_LOGP> -0.51 > <JCHEM_LOGP> -0.5380605726666667 > <ALOGPS_LOGS> -0.19 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.2948031620210703 > <JCHEM_PKA_STRONGEST_BASIC> -9.926146903068016 > <JCHEM_POLAR_SURFACE_AREA> 46.849999999999994 > <JCHEM_REFRACTIVITY> 19.7705 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.88e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> cyanate > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB022835 (Cyanate)