Molecule

ID:25148

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-7-3-2-4-8-10(7)13-9(12-8)5-6-11/h2-4H,5-6,11H2,1H3,(H,12,13)
InChIKey
PTJNQXFUKMHXQI-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)c(C)ccc2
Isomeric Smiles
n1c([nH]c2c1cccc2C)CCN
Calculated Properties
JChem
Acid pKa
12.7969675
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4368522
LogD (pH = 7.4)
-1.0291348
Log P
1.208873
Molar Refractivity
52.5095
Polarizability
21.590014
Polar Surface Area
54.7
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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