Molecule

ID:79069

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₄O
Molecular Mass
200.62556
Exact Mass
200.04648861
Charge
0
InChI
InChI=1S/C7H9ClN4O/c1-4-5(2)7(9-3-10-13)12-11-6(4)8/h3,13H,1-2H3,(H,9,10,12)
InChIKey
NDWWIOMDGCZAQL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(N/C=N/O)nnc(c1C)Cl
Isomeric Smiles
n1nc(c(c(c1N/C=N/O)C)C)Cl
Calculated Properties
JChem
Acid pKa
10.129971
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4197649
LogD (pH = 7.4)
1.419012
Log P
1.4198171
Molar Refractivity
54.2206
Polarizability
18.512331
Polar Surface Area
70.4
Rotatable Bonds
1
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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