Molecule

ID:88481

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-4-6-7(10)5(9(14)15)3-11-8(6)13(2)12-4/h3H,1-2H3,(H,14,15)
InChIKey
LHEUUYZQYKWDSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1Cl)c(C)nn2C
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)O)n1C)C
Calculated Properties
JChem
Acid pKa
3.6886234
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.85495746
LogD (pH = 7.4)
-2.350439
Log P
0.8435975
Molar Refractivity
65.7373
Polarizability
20.940357
Polar Surface Area
68.01
Rotatable Bonds
1
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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