Molecule

ID:59678

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c18-16(19)14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
InChIKey
IHPNBWHNSYQPAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ccn2Cc1ccccc1
Isomeric Smiles
n1(c2c(cc1)cc(C(=O)O)cc2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9779804
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1471062
LogD (pH = 7.4)
0.5061765
Log P
3.6777399
Molar Refractivity
73.91
Polarizability
29.24163
Polar Surface Area
42.23
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