Molecule
ID:17145
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)
InChIKey
LTEOZJKVMBWJRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccncc1
Isomeric Smiles
C(=O)(O)CCCc1ccncc1
Calculated Properties
JChem
Acid pKa
4.072712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.052502885
LogD (pH = 7.4)
-1.6801645
Log P
0.23625462
Molar Refractivity
44.4107
Polarizability
17.311892
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...