Molecule

ID:102494

General Information
Structure
Molecular Formula
C₅H₁₀N₂O₄
Molecular Mass
162.1439
Exact Mass
162.06405681
Charge
0
InChI
InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)
InChIKey
BCCRXDTUTZHDEU-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)/N=C(/CN)\O
Isomeric Smiles
NC/C(=N/C(CO)C(=O)O)/O
Calculated Properties
JChem
Acid pKa
3.6757257
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.599482
LogD (pH = 7.4)
-6.2821436
Log P
-4.321059
Molar Refractivity
35.3662
Polarizability
13.986525
Polar Surface Area
116.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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