Molecule

ID:118088

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3
InChIKey
UREWYRDRWNMMAZ-UHFFFAOYSA-N
Canonic Smiles
NCCn1c(C)nc2c1cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)CCN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.86871
LogD (pH = 7.4)
-1.4289988
Log P
0.80926096
Molar Refractivity
52.2557
Polarizability
21.587715
Polar Surface Area
43.84
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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