Molecule

ID:55814

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₅O
Molecular Mass
331.80002
Exact Mass
331.1199879
Charge
0
InChI
InChI=1S/C16H17N5O.ClH/c1-21-13-7-8-17-10-12(13)15(19-21)16-18-14(20-22-16)9-11-5-3-2-4-6-11;/h2-6,17H,7-10H2,1H3;1H
InChIKey
WBQBNZOGFYYXPC-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1CCNC2)c1onc(n1)Cc1ccccc1.Cl
Isomeric Smiles
C1CNCc2c1n(nc2c1onc(n1)Cc1ccccc1)C.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0257694
LogD (pH = 7.4)
0.47252962
Log P
2.1232324
Molar Refractivity
106.1989
Polarizability
31.899992
Polar Surface Area
68.77
Rotatable Bonds
3
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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