Molecule

ID:28528

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄
Molecular Mass
174.2025
Exact Mass
174.09054634
Charge
0
InChI
InChI=1S/C9H10N4/c1-7-2-3-8(10)4-9(7)13-5-11-12-6-13/h2-6H,10H2,1H3
InChIKey
OVNPQSHIMCQHPH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)n1cnnc1)C
Isomeric Smiles
n1(c2cc(N)ccc2C)cnnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4672239
LogD (pH = 7.4)
-0.3758977
Log P
-0.3746
Molar Refractivity
63.9642
Polarizability
19.435696
Polar Surface Area
56.73
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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