Molecule
ID:42439
General Information
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c8-7-9-4-3-6(10-7)5-1-2-5/h3-5H,1-2H2,(H2,8,9,10)
InChIKey
WSRWIOBLJDEDRM-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)C1CC1
Isomeric Smiles
n1c(nccc1C1CC1)N
Calculated Properties
JChem
Acid pKa
16.758425
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7886814
LogD (pH = 7.4)
0.8104764
Log P
0.8107619
Molar Refractivity
39.3594
Polarizability
14.396621
Polar Surface Area
51.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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