Molecule

ID:89326

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄
Molecular Mass
234.34058
Exact Mass
234.18444672
Charge
0
InChI
InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3
InChIKey
CEIRCCADSFHOQD-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1[C@@H]1C[C@@H]2CC[C@H](C1)N2)C(C)C
Isomeric Smiles
N1[C@@H]2CC[C@H]1C[C@H](C2)n1c(nnc1C(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4661684
LogD (pH = 7.4)
-2.3404748
Log P
0.77674156
Molar Refractivity
69.2463
Polarizability
26.35012
Polar Surface Area
42.74
Rotatable Bonds
2
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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