Molecule
ID:117404
General Information
Molecular Formula
C₈H₁₁N₃
Molecular Mass
149.19304
Exact Mass
149.09529737
Charge
0
InChI
InChI=1S/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
InChIKey
PKQYVFHRKFDVCH-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)C
Isomeric Smiles
C(=N)(Nc1ccc(cc1)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.9542265
LogD (pH = 7.4)
-0.91156894
Log P
1.4606602
Molar Refractivity
57.233
Polarizability
16.931211
Polar Surface Area
61.9
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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