(8R)-6-[(E)-[(2-chloro-5-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198179
• Molecular Formular: C21H16ClN5O4
• Molecular Mass: 437.83584
• Monoisotopic Mass: 437.0890817
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc([N+](=O)[O-])ccc1Cl)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2cc(ccc2Cl)[N+](=O)[O-])CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H16ClN5O4/c22-16-6-5-13(27(30)31)7-12(16)9-23-26-11-20(28)25-10-18-15(8-19(25)21(26)29)14-3-1-2-4-17(14)24-18/h1-7,9,19,24H,8,10-11H2/b23-9+/t19-/m1/s1
• InChIKey: XSQJFSNARDFHRB-GWNYQDTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(2-chloro-5-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-[(E)-[(2-chloro-5-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164254089
• PubChem CID: 16399117

CALCULATED PROPERTIES

• Acid pKa: 15.228546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6914654
• LogD (pH = 7.4): 2.691468
• Log P: 2.691468
• Molar Refractivity: 114.3638 cm^3
• Polarizability: 43.47567 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds