Molecule

ID:123919

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-16-12-7-6-9(8-11(12)14)13(15)17-10-4-2-3-5-10;/h6-8,10H,2-5,14H2,1H3;1H
InChIKey
IPHFJLMHTNNXPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)C(=O)OC1CCCC1.Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)N)OC1CCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3436286
LogD (pH = 7.4)
2.3448124
Log P
2.3448274
Molar Refractivity
65.6601
Polarizability
25.050926
Polar Surface Area
61.55
Rotatable Bonds
4
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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