Molecule

ID:5966

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁ClN₂O₂
Molecular Mass
414.96814
Exact Mass
414.20740592
Charge
0
InChI
InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1
InChIKey
OOUGHDJEJNMXSV-QHCPKHFHSA-N
Canonic Smiles
COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCCN(C1)CCc1ccccc1
Isomeric Smiles
Clc1ccc(cc1)C(=O)N(CCCOC)[C@@H]1CN(CCC1)CCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5070025
LogD (pH = 7.4)
3.2575686
Log P
4.3856106
Molar Refractivity
120.2414
Polarizability
46.290905
Polar Surface Area
32.78
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-4.85
Solubility (Water)
5.89e-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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