Molecule

ID:77711

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₂
Molecular Mass
203.66596
Exact Mass
203.07130637
Charge
0
InChI
InChI=1S/C9H13NO2.ClH/c1-10-5-4-7-2-3-8(11)9(12)6-7;/h2-3,6,10-12H,4-5H2,1H3;1H
InChIKey
JCDRZCWRRLKLTB-UHFFFAOYSA-N
Canonic Smiles
CNCCc1ccc(c(c1)O)O.Cl
Isomeric Smiles
Oc1c(ccc(c1)CCNC)O.Cl
Calculated Properties
JChem
Acid pKa
9.268371
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.0018582
LogD (pH = 7.4)
-1.2482004
Log P
0.32410273
Molar Refractivity
48.0228
Polarizability
18.507893
Polar Surface Area
52.49
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
No Data Available
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Molecule Details
References
Bioactivity
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