Molecule

ID:35629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N
Molecular Mass
171.23832
Exact Mass
171.10479942
Charge
0
InChI
InChI=1S/C12H13N/c1-9-4-5-12(8-11(9)3)10(2)6-7-13/h4-6,8H,1-3H3/b10-6-
InChIKey
QFRUJWDBFOIDOH-POHAHGRESA-N
Canonic Smiles
N#C/C=C(\c1ccc(c(c1)C)C)/C
Isomeric Smiles
N#C/C=C(\c1cc(c(cc1)C)C)/C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6869392
LogD (pH = 7.4)
3.6869392
Log P
3.6869392
Molar Refractivity
56.4036
Polarizability
20.9373
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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