Molecule

ID:87456

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-7(11)9-5-3-4-8-6-12-13(2)10(8)9/h3-7H,11H2,1-2H3
InChIKey
AQCZTWFEVFCXGT-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc2c1n(C)nc2)N
Isomeric Smiles
n1cc2cccc(c2n1C)C(C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0472932
LogD (pH = 7.4)
-1.3383491
Log P
0.96232724
Molar Refractivity
64.1813
Polarizability
21.662731
Polar Surface Area
43.84
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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