Molecule

ID:85907

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O₂
Molecular Mass
227.6476
Exact Mass
227.04615426
Charge
0
InChI
InChI=1S/C9H10ClN3O2/c10-6-8(11)13-15-9(14)12-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,12,14)
InChIKey
SFSBQDZAZSRWPB-UHFFFAOYSA-N
Canonic Smiles
ClC/C(=N/OC(=O)Nc1ccccc1)/N
Isomeric Smiles
N(=C(\N)/CCl)\OC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.378125
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6241705
LogD (pH = 7.4)
1.624288
Log P
1.6242939
Molar Refractivity
57.4462
Polarizability
21.507944
Polar Surface Area
76.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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