Molecule

ID:33345

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₃
Molecular Mass
117.10328
Exact Mass
117.04259309
Charge
0
InChI
InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)
InChIKey
SRBATDDRZARFDZ-UHFFFAOYSA-N
Canonic Smiles
O=CNC(C(=O)O)C
Isomeric Smiles
C(=O)(C(NC=O)C)O
Calculated Properties
JChem
Acid pKa
3.7268384
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.581445
LogD (pH = 7.4)
-4.103026
Log P
-0.8085634
Molar Refractivity
25.4506
Polarizability
9.990525
Polar Surface Area
66.4
Rotatable Bonds
2
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