Molecule

ID:37816

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃ClN₄O
Molecular Mass
382.88652
Exact Mass
382.15603906
Charge
0
InChI
InChI=1S/C21H22N4O.ClH/c1-24-20-12-13-22-14-18(20)19(23-24)15-25(17-10-6-3-7-11-17)21(26)16-8-4-2-5-9-16;/h2-11,22H,12-15H2,1H3;1H
InChIKey
MGYGEXPFIZTVLU-UHFFFAOYSA-N
Canonic Smiles
O=C(N(c1ccccc1)Cc1nn(c2c1CNCC2)C)c1ccccc1.Cl
Isomeric Smiles
C1CNCc2c1n(nc2CN(C(=O)c1ccccc1)c1ccccc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.24422468
LogD (pH = 7.4)
1.4661345
Log P
2.4525387
Molar Refractivity
114.2467
Polarizability
39.18349
Polar Surface Area
50.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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