Molecule

ID:25191

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄
Molecular Mass
216.28224
Exact Mass
216.13749653
Charge
0
InChI
InChI=1S/C12H16N4/c1-13-8-7-12-10-16(15-14-12)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKey
KUZCBYNHKRYENB-UHFFFAOYSA-N
Canonic Smiles
CNCCc1nnn(c1)Cc1ccccc1
Isomeric Smiles
n1nc(cn1Cc1ccccc1)CCNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5728236
LogD (pH = 7.4)
-0.61333126
Log P
1.6215366
Molar Refractivity
75.3562
Polarizability
24.588705
Polar Surface Area
42.74
Rotatable Bonds
5
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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