Molecule

ID:5647

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈ClN₅
Molecular Mass
373.92282
Exact Mass
373.2033236
Charge
0
InChI
InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
InChIKey
VWCMAGONQJHIJZ-LPHOPBHVSA-N
Canonic Smiles
Clc1cccc(c1)CNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
Isomeric Smiles
c1c(cc(nc1N)C[C@@H]1[C@H](CNC1)NCCNCc1cccc(c1)Cl)C
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.9101954
LogD (pH = 7.4)
-1.6582661
Log P
2.347927
Molar Refractivity
108.713
Polarizability
42.29789
Polar Surface Area
75.0
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.44
LOG S
-4.69
Solubility (Water)
7.59e-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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