Molecule

ID:82167

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
InChIKey
QJGRPCPCQQPZLZ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NC(=O)CC#N
Isomeric Smiles
N(C(=O)N)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
7.258026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4325409
LogD (pH = 7.4)
-1.8011074
Log P
-1.4250482
Molar Refractivity
28.0319
Polarizability
10.553601
Polar Surface Area
95.98
Rotatable Bonds
1
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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