Molecule

ID:2663

General Information
Structure
MolImage
Molecular Formula
C₃H₅NO₅
Molecular Mass
135.0755
Exact Mass
135.01677227
Charge
0
InChI
InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)
InChIKey
LJSQPIOQKDFEKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C(=O)O)O
Isomeric Smiles
ON(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4843776
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-5.8447275
LogD (pH = 7.4)
-7.7829866
Log P
-0.8584136
Molar Refractivity
24.0663
Polarizability
9.541605
Polar Surface Area
98.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.66
LOG S
-0.78
Solubility (Water)
2.26e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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