(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one; nitric acid

• ChemBase ID: 119309
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: [C@@]123C(=CC(=O)O3)C=C[C@H](N3[C@@H]1CCCC3)C2.[N+](=O)([O-])O
• Canonical SMILES: O=C1C=C2[C@@]3(O1)C[C@H](C=C2)N1[C@@H]3CCCC1.[O-][N+](=O)O
• InChI: InChI=1S/C13H15NO2.HNO3/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11;2-1(3)4/h4-5,7,10-11H,1-3,6,8H2;(H,2,3,4)/t10-,11-,13+;/m1./s1
• InChIKey: GTMBYDCKQUSFCT-CSTPHZADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0^1,^1^1.0^2,^7]pentadeca-9,11-dien-13-one; nitric acid
• IUPAC Traditional name: (-)-securinine; acid, nitric
• Synonyms: (6S,11aR,11bS)-6,8,9,10,11,11a-hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one nitrate

Database IDs

• PubChem SID: 162107491
• PubChem CID: 23618435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9773666
• LogD (pH = 7.4): -0.68543625
• Log P: 1.4055138
• Molar Refractivity: 61.3191 cm^3
• Polarizability: 23.567463 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3