Molecule

ID:5646

General Information
Structure
Molecular Formula
C₂₀H₂₈ClN₅
Molecular Mass
373.92282
Exact Mass
373.2033236
Charge
0
InChI
InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
InChIKey
JDRSQGJWTVRNGM-QFBILLFUSA-N
Canonic Smiles
Clc1ccc(cc1)CNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
Isomeric Smiles
c1cc(Cl)ccc1CNCCN[C@@H]1CNC[C@@H]1Cc1cc(cc(N)n1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.9276824
LogD (pH = 7.4)
-1.6923169
Log P
2.347927
Molar Refractivity
108.713
Polarizability
42.297276
Polar Surface Area
75.0
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.44
LOG S
-4.7
Solubility (Water)
7.39e-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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