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Showing structure for CHEM004063: 1-Amino-2-methylanthraquinone
Mrv1533004241519242D 18 20 0 0 0 0 999 V2000 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 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 -0.0000 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 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 3 18 1 0 0 0 0 M END > <DATABASE_ID> CHEM004063 > <DATABASE_NAME> chemdb > <SMILES> CC1=C(N)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O > <INCHI_IDENTIFIER> InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 > <INCHI_KEY> ZLCUIOWQYBYEBG-UHFFFAOYSA-N > <FORMULA> C15H11NO2 > <MOLECULAR_WEIGHT> 237.258 > <EXACT_MASS> 237.078978598 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 25.076084253230054 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-amino-2-methyl-9,10-dihydroanthracene-9,10-dione > <ALOGPS_LOGP> 3.46 > <JCHEM_LOGP> 3.2532015099999994 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.666624429283385 > <JCHEM_PKA_STRONGEST_BASIC> 1.5016099688825766 > <JCHEM_POLAR_SURFACE_AREA> 60.16 > <JCHEM_REFRACTIVITY> 70.8926 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-amino-2-methylanthracene-9,10-dione > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for CHEM004063: 1-Amino-2-methylanthraquinone