Molecule

ID:5613

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅ClN₂O₄
Molecular Mass
428.9086
Exact Mass
428.15028497
Charge
0
InChI
InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKey
GKJWXEORYGBJFS-KRWDZBQOSA-N
Canonic Smiles
CC[C@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO
Isomeric Smiles
c1c(ccc2c1c(c(C)n2C(=O)c1ccc(Cl)cc1)CC(=O)N[C@@H](CC)CO)OC
Calculated Properties
JChem
Acid pKa
14.629655
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.195403
LogD (pH = 7.4)
3.195403
Log P
3.1954033
Molar Refractivity
116.7646
Polarizability
46.01818
Polar Surface Area
80.56
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.93
LOG S
-5.06
Solubility (Water)
3.71e-03 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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