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Showing structure for CHEM003992: Propiophenone, 4'-amino
Mrv1533004161518202D 11 11 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END > <DATABASE_ID> CHEM003992 > <DATABASE_NAME> chemdb > <SMILES> CCC(=O)C1=CC=C(N)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 > <INCHI_KEY> FSWXOANXOQPCFF-UHFFFAOYSA-N > <FORMULA> C9H11NO > <MOLECULAR_WEIGHT> 149.193 > <EXACT_MASS> 149.084063978 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 16.665181816306422 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(4-aminophenyl)propan-1-one > <ALOGPS_LOGP> 1.70 > <JCHEM_LOGP> 1.4025032276666667 > <ALOGPS_LOGS> -1.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.182476497577028 > <JCHEM_PKA_STRONGEST_BASIC> 3.029083227165179 > <JCHEM_POLAR_SURFACE_AREA> 43.09 > <JCHEM_REFRACTIVITY> 45.7881 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.76e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(4-aminophenyl)propan-1-one > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for CHEM003992: Propiophenone, 4'-amino