Molecule

ID:3396

General Information
Structure
Molecular Formula
C₇H₁₀NO₄-
Molecular Mass
172.1586
Exact Mass
172.06098281
Charge
-1
InChI
InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1
InChIKey
WPZSUTUAATWRPU-KVQBGUIXSA-M
Canonic Smiles
O[C@H]1[C@H](O)CC(=C[C@@H]1N)C(=O)[O-]
Isomeric Smiles
N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.9996629
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.0198855
LogD (pH = 7.4)
-4.0208135
Log P
-4.0126104
Molar Refractivity
51.4549
Polarizability
15.936689
Polar Surface Area
106.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.88
LOG S
0.3
Solubility (Water)
3.81e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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