Molecule

ID:28613

General Information
Structure
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H9NO.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h1-4,9H,5-6H2;1H
InChIKey
SEYXJSRNSAARCP-UHFFFAOYSA-N
Canonic Smiles
C1CNc2c(O1)cccc2.Cl
Isomeric Smiles
N1c2c(OCC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
19.211197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0772715
LogD (pH = 7.4)
1.1163065
Log P
1.1168277
Molar Refractivity
40.746
Polarizability
15.097654
Polar Surface Area
21.26
Rotatable Bonds
0
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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