Molecule
ID:23922
General Information
Molecular Formula
C₁₃H₁₈ClNO₄
Molecular Mass
287.73932
Exact Mass
287.09243574
Charge
0
InChI
InChI=1S/C13H17NO4.ClH/c1-17-11-5-9-3-4-14(8-13(15)16)7-10(9)6-12(11)18-2;/h5-6H,3-4,7-8H2,1-2H3,(H,15,16);1H
InChIKey
YPSSUVPJEQZZBS-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CN(CCc2cc1OC)CC(=O)O.Cl
Isomeric Smiles
c12c(cc(c(c1)OC)OC)CCN(C2)CC(=O)O.Cl
Calculated Properties
Provided by Enamine
CLogP
-0.78
H Donor
1
Polar Surface Area
59.00
Rotatable Bonds
4
JChem
Log P
-1.56
LogD (pH = 7.4)
-1.85
LogD (pH = 5.5)
-1.56
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Polar Surface Area
59.00
Molar Refractivity
66
Polarizability
26.19
Acid pKa
1.31
Lipinski's Rule of Five
true
LOG S
-1.09
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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