Molecule

ID:118788

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-10(2,11)9-12-7-5-3-4-6-8(7)13-9/h3-6H,11H2,1-2H3,(H,12,13)
InChIKey
GDPCSCXJFBPVMY-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)cccc2)(N)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(N)(C)C
Calculated Properties
JChem
Acid pKa
11.34548
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3068635
LogD (pH = 7.4)
0.23817265
Log P
1.459969
Molar Refractivity
51.9761
Polarizability
21.754778
Polar Surface Area
54.7
Rotatable Bonds
1
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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