Molecule

ID:17193

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-2-6-13-7-5-11-8-10(9-14)3-4-12(11)13/h2-4,8-9H,1,5-7H2
InChIKey
KFCXYDJWJRLZDM-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CCc2c1ccc(c2)C=O
Isomeric Smiles
c12c(cc(cc2)C=O)CCN1CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.564843
LogD (pH = 7.4)
2.5649292
Log P
2.5649304
Molar Refractivity
59.5429
Polarizability
21.525324
Polar Surface Area
20.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation