Molecule

ID:75673

General Information
Structure
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H10ClNO/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,10-11H,5H2,1H3
InChIKey
PGGLZXOZUUVRJO-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Cl)ccc1NC
Isomeric Smiles
Clc1ccc(c(c1)CO)NC
Calculated Properties
JChem
Acid pKa
14.84577
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2794005
LogD (pH = 7.4)
1.2826769
Log P
1.2827189
Molar Refractivity
47.8725
Polarizability
17.625952
Polar Surface Area
32.26
Rotatable Bonds
2
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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