Molecule

ID:6350

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂Cl₂N₂O₃
Molecular Mass
445.33838
Exact Mass
444.10074793
Charge
0
InChI
InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
InChIKey
JJTPPGUNMJMPLY-QFIPXVFZSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)[C@H]1C2=C(Nc3c(N1C(=O)C)cccc3O)CC(CC2=O)(C)C
Isomeric Smiles
Clc1cc(Cl)c(cc1)[C@H]1C2=C(Nc3c(N1C(=O)C)cccc3O)CC(CC2=O)(C)C
Calculated Properties
JChem
Acid pKa
9.580501
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1044927
LogD (pH = 7.4)
4.101689
Log P
4.1045284
Molar Refractivity
120.1239
Polarizability
45.257614
Polar Surface Area
69.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.12
LOG S
-5.13
Solubility (Water)
3.33e-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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