Molecule

ID:42475

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-2-3-8(11)6-4-7(9(12)13)10-5-6/h4-5,10H,2-3H2,1H3,(H,12,13)
InChIKey
UONGLVQLBJRCSR-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)CCC
Calculated Properties
JChem
Acid pKa
3.5948172
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.56688946
LogD (pH = 7.4)
-2.0113342
Log P
1.3334659
Molar Refractivity
47.5812
Polarizability
17.839684
Polar Surface Area
70.16
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