Molecule

ID:974

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀ClN₃O
Molecular Mass
399.9568
Exact Mass
399.20774028
Charge
0
InChI
InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
InChIKey
GPKJTRJOBQGKQK-UHFFFAOYSA-N
Canonic Smiles
CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC
Isomeric Smiles
Clc1cc2nc3c(c(NC(CCCN(CC)CC)C)c2cc1)cc(OC)cc3
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.9949434E-4
LogD (pH = 7.4)
1.3863823
Log P
5.151537
Molar Refractivity
118.9644
Polarizability
48.14002
Polar Surface Area
37.39
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.13
LOG S
-5.22
Solubility (Water)
2.39e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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