Molecule

ID:131782

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClN₃O₃
Molecular Mass
315.79578
Exact Mass
315.13496926
Charge
0
InChI
InChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H
InChIKey
YQVFCYCTITZLSX-UHFFFAOYSA-N
Canonic Smiles
OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C.Cl
Isomeric Smiles
CC(C)(C)NCC(COc1cccc2c1[nH]c(=O)[nH]2)O.Cl
Calculated Properties
JChem
Acid pKa
12.145285
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1552944
LogD (pH = 7.4)
-1.2613672
Log P
1.0469594
Molar Refractivity
78.9505
Polarizability
29.49098
Polar Surface Area
82.62
Rotatable Bonds
6
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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