Molecule

ID:124911

General Information
Structure
MolImage
Molecular Formula
C₃H₄ClN₃O
Molecular Mass
133.53636
Exact Mass
133.00428944
Charge
0
InChI
InChI=1S/C3H4ClN3O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H,5,6,7)
InChIKey
NAOLGGDQXSFZJV-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(n[nH]1)Cl
Isomeric Smiles
n1c(n[nH]c1CO)Cl
Calculated Properties
JChem
Acid pKa
7.7949147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.19686577
LogD (pH = 7.4)
-0.33746144
Log P
-0.1947228
Molar Refractivity
30.561
Polarizability
10.915475
Polar Surface Area
61.8
Rotatable Bonds
1
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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