Molecule

ID:65604

General Information
Structure
Molecular Formula
C₇H₈ClNO₃
Molecular Mass
189.59632
Exact Mass
189.0192708
Charge
0
InChI
InChI=1S/C7H8ClNO3/c8-5-3-6(11)7(9-4-5)12-2-1-10/h3-4,10-11H,1-2H2
InChIKey
IPKAKJMHRUYDJI-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ncc(cc1O)Cl
Isomeric Smiles
c1(cnc(c(c1)O)OCCO)Cl
Calculated Properties
JChem
Acid pKa
8.454607
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.80224365
LogD (pH = 7.4)
0.7668791
Log P
0.802737
Molar Refractivity
43.7558
Polarizability
17.033344
Polar Surface Area
62.58
Rotatable Bonds
3
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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