Molecule

ID:62003

General Information
Structure
Molecular Formula
C₁₂H₁₇Cl₂N₅O
Molecular Mass
318.20228
Exact Mass
317.08101555
Charge
0
InChI
InChI=1S/C12H15N5O.2ClH/c1-8-16-12(17-18-8)10-6-14-7-15-11(10)9-3-2-4-13-5-9;;/h6-7,9,13H,2-5H2,1H3;2*1H
InChIKey
CILNHNHANQEAFQ-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)c1cncnc1C1CCCNC1.Cl.Cl
Isomeric Smiles
c1(nc(on1)C)c1c(ncnc1)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6134975
LogD (pH = 7.4)
-1.6399893
Log P
0.706149
Molar Refractivity
78.0593
Polarizability
25.63862
Polar Surface Area
76.73
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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