Molecule

ID:5267

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂ClN₃O₃
Molecular Mass
445.98218
Exact Mass
445.21321958
Charge
0
InChI
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
InChIKey
CKBBGCJYKCLKHE-UHFFFAOYSA-N
Canonic Smiles
NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(cc(c1OCC)Cl)N1CCCCC1
Isomeric Smiles
N1(CCCCC1)c1cc(Cl)c(c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1)OCC
Calculated Properties
JChem
Acid pKa
11.551874
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9282283
LogD (pH = 7.4)
3.0429447
Log P
4.8989096
Molar Refractivity
128.6741
Polarizability
48.21943
Polar Surface Area
76.82
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.63
LOG S
-5.15
Solubility (Water)
3.14e-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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