Molecule

ID:55809

General Information
Structure
Molecular Formula
C₁₅H₁₆ClN₅O
Molecular Mass
317.77344
Exact Mass
317.10433784
Charge
0
InChI
InChI=1S/C15H15N5O.ClH/c1-20-12-7-8-16-9-11(12)13(18-20)15-17-14(19-21-15)10-5-3-2-4-6-10;/h2-6,16H,7-9H2,1H3;1H
InChIKey
CVIILMSRSAYXEH-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1CCNC2)c1onc(n1)c1ccccc1.Cl
Isomeric Smiles
C1CNCc2c1n(nc2c1onc(n1)c1ccccc1)C.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9885199
LogD (pH = 7.4)
0.50981736
Log P
2.1604545
Molar Refractivity
112.2637
Polarizability
30.824736
Polar Surface Area
68.77
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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