Molecule

ID:125802

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1
InChIKey
GSAKPGCLECHWSP-PBXRRBTRSA-N
Canonic Smiles
O[C@H]1[C@H](N)CC(=C[C@H]1O)C(=O)O
Isomeric Smiles
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](N)C1
Calculated Properties
JChem
Acid pKa
3.9970767
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.020415
LogD (pH = 7.4)
-4.013032
Log P
-4.011057
Molar Refractivity
40.6178
Polarizability
16.05288
Polar Surface Area
103.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation