Molecule

ID:54889

General Information
Structure
Molecular Formula
C₇H₆ClN₃O₂
Molecular Mass
199.59444
Exact Mass
199.01485413
Charge
0
InChI
InChI=1S/C7H6ClN3O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2
InChIKey
RFRZIHJJDFTCPG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(nc1Cl)C1CC1
Isomeric Smiles
c1(nc(c(cn1)[N+](=O)[O-])Cl)C1CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0834007
LogD (pH = 7.4)
2.0834007
Log P
2.0834007
Molar Refractivity
47.9367
Polarizability
17.275087
Polar Surface Area
71.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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