Molecule

ID:82008

General Information
Structure
Molecular Formula
C₅H₉ClN₄O
Molecular Mass
176.60416
Exact Mass
176.04648861
Charge
0
InChI
InChI=1S/C5H8N4O.ClH/c1-2-9-5(6)4(8-10)3-7-9;/h3H,2,6H2,1H3;1H
InChIKey
WORAXEULARWJBN-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1N)N=O.Cl
Isomeric Smiles
n1cc(c(n1CC)N)N=O.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.74591166
LogD (pH = 7.4)
0.745986
Log P
0.74598694
Molar Refractivity
49.2371
Polarizability
12.979916
Polar Surface Area
73.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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