Molecule

ID:63347

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H7N3O2.ClH/c1-11-6(10)4-2-9-5(7)3-8-4;/h2-3H,1H3,(H2,7,9);1H
InChIKey
RYFJIGRZNJMIQD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(cn1)N.Cl
Isomeric Smiles
c1c(C(=O)OC)ncc(N)n1.Cl
Calculated Properties
JChem
Acid pKa
18.644356
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.50724393
LogD (pH = 7.4)
-0.50724024
Log P
-0.5072402
Molar Refractivity
38.4114
Polarizability
14.192512
Polar Surface Area
78.1
Rotatable Bonds
2
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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