Molecule

ID:77992

General Information
Structure
Molecular Formula
C₈H₇ClN₄O
Molecular Mass
210.62038
Exact Mass
210.03083854
Charge
0
InChI
InChI=1S/C8H7ClN4O/c9-6-3-11-7-2-1-5(4-13(6)7)8(14)12-10/h1-4H,10H2,(H,12,14)
InChIKey
URNNEHJKPWJSIJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc2n(c1)c(Cl)cn2
Isomeric Smiles
n12cc(ccc1ncc2Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.581538
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.45371327
LogD (pH = 7.4)
-0.36845618
Log P
-0.36723065
Molar Refractivity
54.3048
Polarizability
19.532677
Polar Surface Area
72.42
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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