Molecule

ID:54994

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈ClN₅O₂
Molecular Mass
381.90022
Exact Mass
381.19315284
Charge
0
InChI
InChI=1S/C18H27N5O2.ClH/c1-21-15-6-7-19-11-14(15)16(20-21)18(25)23-10-4-5-13(12-23)17(24)22-8-2-3-9-22;/h13,19H,2-12H2,1H3;1H
InChIKey
KVIQCFQGMXZMFW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1)C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C.Cl
Isomeric Smiles
C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)N1CCCC1)C.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.0461802
LogD (pH = 7.4)
-1.3356164
Log P
-0.3502893
Molar Refractivity
107.3912
Polarizability
36.178734
Polar Surface Area
70.47
Rotatable Bonds
2
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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