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15-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

Formula:C27H15N3O4 Mutagenic:low Tumorigenic:high Reproductive Effective:none 15-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is a drug-like molecule.
MolName15-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
MolecularFormulaC27H15N3O4
Smiles[O-][N+](c1cc(/C=C/C(c(c2cccc(-c3nc(cccc4)c4n33)c22)ccc2C3=O)=O)ccc1)=O
InChIInChI=1S/C27H15N3O4/c31-24(14-11-16-5-3-6-17(15-16)30(33)34)18-12-13-21-25-19(18)7-4-8-20(25)26-28-22-9-1-2-10-23(22)29(26)27(21)32/h1-15H
InChIKBEMKGTSYLVHLJP-UHFFFAOYSA-N
TotalMolweight445.433
Molweight445.433
MonoisotopicMass445.106257
CLogP4.9324
CLogS-9.331
H Acceptors7
TotalSurfaceArea322.11
Relative PSA0.23079
PolarSurfaceArea97.78
Druglikeness-2.3416
Mutageniclow
Tumorigenichigh
Reproductive Effectivenone
Irritantlow
Nasty Functionsaromatic nitro
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms7
Electronegative Atoms7
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms25
Sp3Atoms1
Aromatic Nitrogens2
AcidicOxygens1
StereoCon

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