Molecule

ID:121896

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c1-17-13-7-4-5-11(14(13)16)8-9-12-6-2-3-10-15-12/h2-10,16H,1H3/b9-8+
InChIKey
GGIVUCSCCYLKPR-CMDGGOBGSA-N
Canonic Smiles
COc1cccc(c1O)/C=C/c1ccccn1
Isomeric Smiles
C(=C\c1ncccc1)/c1c(c(OC)ccc1)O
Calculated Properties
JChem
Acid pKa
9.799807
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8113773
LogD (pH = 7.4)
2.865362
Log P
2.8678389
Molar Refractivity
67.3529
Polarizability
25.74423
Polar Surface Area
42.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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