Molecule

ID:14

General Information
Structure
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Molecular Formula
C₄H₇NO₄
Molecular Mass
133.10268
Exact Mass
133.03750771
Charge
0
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey
CKLJMWTZIZZHCS-REOHCLBHSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)O)N
Isomeric Smiles
OC(=O)[C@@H](N)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.75
LogD (pH = 5.5)
-4.02
Log P
-3.50
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.70
Polar Surface Area
100.62
Polarizability
11.31
Molar Refractivity
26.53
LOG S
0.36
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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