Molecule

ID:34433

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₄O₂
Molecular Mass
238.63048
Exact Mass
238.02575316
Charge
0
InChI
InChI=1S/C9H7ClN4O2/c1-16-9(15)7-4-6(2-3-8(7)10)14-5-11-12-13-14/h2-5H,1H3
InChIKey
OXBZNEZECIIASU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1Cl)n1cnnn1
Isomeric Smiles
c1(ccc(cc1C(=O)OC)n1nnnc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6181917
LogD (pH = 7.4)
1.6181918
Log P
1.6181918
Molar Refractivity
59.823
Polarizability
22.059082
Polar Surface Area
69.9
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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