Molecule

ID:3574

General Information
Structure
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m1/s1
InChIKey
DEAAWXYGBWCVJW-GSVOUGTGSA-N
Canonic Smiles
O[C@H]1NC(=O)NC=C1
Isomeric Smiles
O[C@H]1NC(=O)NC=C1
Calculated Properties
JChem
Acid pKa
11.064587
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.1515914
LogD (pH = 7.4)
-1.1516737
Log P
-1.1515903
Molar Refractivity
26.845
Polarizability
10.197828
Polar Surface Area
61.36
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.79
LOG S
-0.23
Solubility (Water)
6.77e+01 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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