Molecule
ID:125578
General Information
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c10-8-3-5-12(7-8)9-2-1-4-11-6-9/h1-2,4,6,8H,3,5,7,10H2
InChIKey
LVGMMVAWLISWJD-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(C1)c1cccnc1
Isomeric Smiles
C1CC(N)CN1c1cccnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.285997
LogD (pH = 7.4)
-2.3257077
Log P
0.014835305
Molar Refractivity
48.8461
Polarizability
18.734715
Polar Surface Area
42.15
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
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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