Molecule

ID:116662

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₅O
Molecular Mass
141.13128
Exact Mass
141.06505987
Charge
0
InChI
InChI=1S/C4H7N5O/c1-9-3(5)2(4(6)10)7-8-9/h5H2,1H3,(H2,6,10)
InChIKey
ZJLWYSGGQFFAOS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)C
Isomeric Smiles
c1(c(n(nn1)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.152433
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8329169
LogD (pH = 7.4)
-0.83291364
Log P
-0.8329143
Molar Refractivity
45.9785
Polarizability
12.173583
Polar Surface Area
99.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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