Molecule

ID:88347

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O₂
Molecular Mass
201.61032
Exact Mass
201.03050419
Charge
0
InChI
InChI=1S/C7H8ClN3O2/c1-13-5-3-2-4(8)6(10-5)7(12)11-9/h2-3H,9H2,1H3,(H,11,12)
InChIKey
BFKMRFYUGLTIAJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nc(OC)ccc1Cl
Isomeric Smiles
n1c(c(ccc1OC)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.117596
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.73591304
LogD (pH = 7.4)
0.73633915
Log P
0.73641926
Molar Refractivity
48.6731
Polarizability
18.238543
Polar Surface Area
77.24
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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