Molecule

ID:19246

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5-6H2,(H,11,12)
InChIKey
HUWVYTTVLDALOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccccn1
Isomeric Smiles
C(=O)(O)CCCc1ncccc1
Calculated Properties
JChem
Acid pKa
3.9980962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.25106305
LogD (pH = 7.4)
-1.9074416
Log P
0.31093284
Molar Refractivity
43.9869
Polarizability
17.312498
Polar Surface Area
50.19
Rotatable Bonds
4
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