Molecule

ID:121012

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClN₃
Molecular Mass
145.59012
Exact Mass
145.04067495
Charge
0
InChI
InChI=1S/C5H8ClN3/c1-2-3-4-7-5(6)9-8-4/h2-3H2,1H3,(H,7,8,9)
InChIKey
GMDODCNLWYUEFV-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(n[nH]1)Cl
Isomeric Smiles
n1c(n[nH]c1CCC)Cl
Calculated Properties
JChem
Acid pKa
8.915518
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7674637
LogD (pH = 7.4)
1.7549002
Log P
1.7676297
Molar Refractivity
38.0867
Polarizability
13.767339
Polar Surface Area
41.57
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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