N-[(1S,9R,13S)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-yl]formamide hydrate

• ChemBase ID: 185241
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: C12=C(C[C@@H]3[C@@H]([C@H]1CCC3)NC=O)CCCC2.O
• Canonical SMILES: O=CN[C@H]1[C@@H]2CCC[C@H]1C1=C(C2)CCCC1.O
• InChI: InChI=1S/C14H21NO.H2O/c16-9-15-14-11-5-3-7-13(14)12-6-2-1-4-10(12)8-11;/h9,11,13-14H,1-8H2,(H,15,16);1H2/t11-,13+,14+;/m1./s1
• InChIKey: DSQYJTFJUYWXSE-OQNHHKPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9R,13S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-yl]formamide hydrate
• IUPAC Traditional name: N-[(1S,9R,13S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-yl]formamide hydrate

Database IDs

• PubChem SID: 164241151
• PubChem CID: 16396227

CALCULATED PROPERTIES

• Acid pKa: 16.319551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2049541
• LogD (pH = 7.4): 2.20496
• Log P: 2.2049603
• Molar Refractivity: 64.7087 cm^3
• Polarizability: 25.29641 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds