Molecule
ID:30852
General Information
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-2-3-6-4-7(5-9)10-8-6/h4,9H,2-3,5H2,1H3
InChIKey
YJHSTANHLVWXPJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1noc(c1)CO
Isomeric Smiles
n1oc(cc1CCC)CO
Calculated Properties
JChem
Acid pKa
13.358426
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7669146
LogD (pH = 7.4)
0.76691675
Log P
0.7669172
Molar Refractivity
38.0128
Polarizability
14.243567
Polar Surface Area
46.26
Rotatable Bonds
3
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...