Molecule

ID:43346

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₃
Molecular Mass
216.62166
Exact Mass
216.03016984
Charge
0
InChI
InChI=1S/C8H6N2O2.ClH.H2O/c11-8(12)7-4-6-2-1-3-10(6)5-9-7;;/h1-5H,(H,11,12);1H;1H2
InChIKey
DYBYIYYUNWLNHF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncn2c(c1)ccc2.O.Cl
Isomeric Smiles
c1ccn2c1cc(nc2)C(=O)O.O.Cl
Calculated Properties
JChem
Acid pKa
0.4753241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6365569
LogD (pH = 7.4)
-2.9466398
Log P
0.4548389
Molar Refractivity
43.2209
Polarizability
16.308071
Polar Surface Area
54.6
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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