9-[(2E)-but-2-en-2-yl]-9H-carbazole

• ChemBase ID: 187895
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: n1(c2c(c3c1cccc3)cccc2)/C(=C/C)/C
• Canonical SMILES: C/C=C(/n1c2ccccc2c2c1cccc2)\C
• InChI: InChI=1S/C16H15N/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h3-11H,1-2H3/b12-3+
• InChIKey: JGLAFFHWKBXNNT-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-but-2-en-2-yl]-9H-carbazole
• IUPAC Traditional name: 9-[(2E)-but-2-en-2-yl]carbazole

Database IDs

• PubChem SID: 164243805
• PubChem CID: 1773798

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2782106
• LogD (pH = 7.4): 4.2782106
• Log P: 4.2782106
• Molar Refractivity: 73.5537 cm^3
• Polarizability: 30.57009 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans
• Classification: Derivatives & analogs of Natural Compounds