Molecule

ID:114584

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₅
Molecular Mass
235.32864
Exact Mass
235.1796957
Charge
0
InChI
InChI=1S/C12H21N5/c1-4-16-5-7-17(8-6-16)12-14-10(2)9-11(13-3)15-12/h9H,4-8H2,1-3H3,(H,13,14,15)
InChIKey
LRKVQWVJJDQQPX-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1nc(C)cc(n1)NC
Isomeric Smiles
c1(nc(cc(n1)C)NC)N1CCN(CC1)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0650961
LogD (pH = 7.4)
0.7383973
Log P
1.2390987
Molar Refractivity
72.9944
Polarizability
26.26407
Polar Surface Area
44.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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