Molecule

ID:117019

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀N₆O
Molecular Mass
170.1725
Exact Mass
170.09160897
Charge
0
InChI
InChI=1S/C5H10N6O/c6-1-4-9-8-3-11(4)10-5(12)2-7/h3H,1-2,6-7H2,(H,10,12)
InChIKey
VCFMRPDMPBOEPX-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nn1cnnc1CN
Isomeric Smiles
n1(c(nnc1)CN)NC(=O)CN
Calculated Properties
JChem
Acid pKa
12.441604
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-8.529233
LogD (pH = 7.4)
-5.288585
Log P
-4.0894437
Molar Refractivity
44.6657
Polarizability
16.12634
Polar Surface Area
111.85
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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