Molecule

ID:65540

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c9-5-3-7-8(10-6(5)4-11)13-2-1-12-7/h3-4H,1-2H2
InChIKey
NKLCPPLXAPBCNM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc2OCCOc2cc1Cl
Isomeric Smiles
c1(c(nc2c(c1)OCCO2)C=O)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8542533
LogD (pH = 7.4)
1.8542535
Log P
1.8542535
Molar Refractivity
46.1756
Polarizability
17.681887
Polar Surface Area
48.42
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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