Molecule

ID:124992

General Information
Structure
Molecular Formula
C₁₃H₁₈N₆
Molecular Mass
258.32222
Exact Mass
258.15929461
Charge
0
InChI
InChI=1S/C13H18N6/c1-10-9-11(2)19(17-10)13-4-3-12(15-16-13)18-7-5-14-6-8-18/h3-4,9,14H,5-8H2,1-2H3
InChIKey
YJQSVAJDHQHMGB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)c1ccc(nn1)N1CCNCC1)C
Isomeric Smiles
n1(nc(cc1C)C)c1nnc(N2CCNCC2)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0047927
LogD (pH = 7.4)
-0.43371844
Log P
0.953584
Molar Refractivity
77.6783
Polarizability
27.782845
Polar Surface Area
58.87
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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