Molecule

ID:123071

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅O
Molecular Mass
255.27522
Exact Mass
255.11201006
Charge
0
InChI
InChI=1S/C13H13N5O/c14-8-11-13(18-6-4-15-5-7-18)19-12(17-11)10-2-1-3-16-9-10/h1-3,9,15H,4-7H2
InChIKey
QRDWLUYLFHKIBG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(oc1N1CCNCC1)c1cccnc1
Isomeric Smiles
c1(c(nc(o1)c1cnccc1)C#N)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2647054
LogD (pH = 7.4)
-0.62866074
Log P
0.62558806
Molar Refractivity
79.499
Polarizability
26.837221
Polar Surface Area
77.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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