Molecule

ID:5531

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₃
Molecular Mass
324.80254
Exact Mass
324.12407022
Charge
0
InChI
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
InChIKey
WABWAIGLGFELMI-FZMZJTMJSA-N
Canonic Smiles
ClCCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1
Isomeric Smiles
C(CC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
11.99511
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4639245
LogD (pH = 7.4)
1.463915
Log P
1.4639248
Molar Refractivity
84.8612
Polarizability
33.090073
Polar Surface Area
75.27
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.28
LOG S
-3.94
Solubility (Water)
3.74e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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