Molecule

ID:90474

General Information
Structure
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c1-5-3-9-4-6(2)7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKey
BFPAYNUFGZDADB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cncc1C
Isomeric Smiles
n1cc(c(c(c1)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.5146904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.65212035
LogD (pH = 7.4)
-1.9594485
Log P
0.5771356
Molar Refractivity
41.2397
Polarizability
15.3079195
Polar Surface Area
50.19
Rotatable Bonds
1
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