Molecule

ID:30153

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₄O₂
Molecular Mass
238.63048
Exact Mass
238.02575316
Charge
0
InChI
InChI=1S/C9H7ClN4O2/c10-7-4-2-1-3-6(7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKey
XTEQROKRTGIKDV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccccc1Cl
Isomeric Smiles
c1(nn(nn1)CC(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.4444253
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.23218602
LogD (pH = 7.4)
-1.1560051
Log P
2.279088
Molar Refractivity
79.5256
Polarizability
21.853313
Polar Surface Area
80.9
Rotatable Bonds
3
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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