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Showing structure for FDB022530 (N1-Acetylspermidine)
Mrv0541 02231219022D 13 12 0 0 0 0 999 V2000 0.0569 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5592 -0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > <DATABASE_ID> FDB022530 > <DATABASE_NAME> foodb > <SMILES> CC(=O)NCCCNCCCCN > <INCHI_IDENTIFIER> InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) > <INCHI_KEY> MQTAVJHICJWXBR-UHFFFAOYSA-N > <FORMULA> C9H21N3O > <MOLECULAR_WEIGHT> 187.2825 > <EXACT_MASS> 187.168462309 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 23.110031458857055 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-{3-[(4-aminobutyl)amino]propyl}acetamide > <ALOGPS_LOGP> -0.47 > <JCHEM_LOGP> -1.3307173369999998 > <ALOGPS_LOGS> -1.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.528018704992306 > <JCHEM_PKA_STRONGEST_BASIC> 10.665494107139267 > <JCHEM_POLAR_SURFACE_AREA> 67.14999999999999 > <JCHEM_REFRACTIVITY> 54.412200000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.72e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> N1-acetylspermidine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022530 (N1-Acetylspermidine)