Molecule

ID:136848

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₅
Molecular Mass
163.12866
Exact Mass
163.04807239
Charge
0
InChI
InChI=1S/C5H7NO4.H2O/c1-2-3(7)6-4(8)5(9)10;/h2,4,8H,1H2,(H,6,7)(H,9,10);1H2
InChIKey
AVWMQWFKXNJQJQ-UHFFFAOYSA-N
Canonic Smiles
OC(C(=O)O)NC(=O)C=C.O
Isomeric Smiles
C=CC(=O)NC(C(=O)O)O.O
Calculated Properties
JChem
Acid pKa
3.1348429
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.1994183
LogD (pH = 7.4)
-4.317327
Log P
-0.86107564
Molar Refractivity
31.2933
Polarizability
12.249765
Polar Surface Area
86.63
Rotatable Bonds
3
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