Molecule

ID:116598

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O
Molecular Mass
231.25382
Exact Mass
231.11201006
Charge
0
InChI
InChI=1S/C11H13N5O/c1-7-2-4-8(5-3-7)6-16-10(12)9(11(13)17)14-15-16/h2-5H,6,12H2,1H3,(H2,13,17)
InChIKey
BFZMVZWDHQUUQH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)Cc1ccc(cc1)C
Isomeric Smiles
c1(c(n(nn1)Cc1ccc(cc1)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.134458
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4049779
LogD (pH = 7.4)
1.4049809
Log P
1.4049802
Molar Refractivity
75.6323
Polarizability
23.387281
Polar Surface Area
99.82
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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