Molecule
ID:117542
General Information
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)
InChIKey
UOSZGPBYQCNGKB-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)NC(=N)N
Isomeric Smiles
C(=N)(Nc1ccc(cc1)CC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5094929
LogD (pH = 7.4)
-0.4552915
Log P
1.9052289
Molar Refractivity
61.834
Polarizability
18.77437
Polar Surface Area
61.9
Rotatable Bonds
2
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
No Data Available
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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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