Molecule

ID:57582

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-2-5-8(9(11)12)10-6-3-4-7-10/h3-4,6-8H,2,5H2,1H3,(H,11,12)
InChIKey
BZLPDTIGSUYXES-UHFFFAOYSA-N
Canonic Smiles
CCCC(n1cccc1)C(=O)O
Isomeric Smiles
n1(cccc1)C(CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.56464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3087059
LogD (pH = 7.4)
-0.46535397
Log P
2.2906446
Molar Refractivity
45.417
Polarizability
17.759142
Polar Surface Area
42.23
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