Molecule

ID:48322

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-3-7-14(8-4-2)11-6-5-10(12)9-13-11/h3-6,9H,1-2,7-8,12H2
InChIKey
PIRWMPSMZGWEKP-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cn1)N)CC=C
Isomeric Smiles
n1c(N(CC=C)CC=C)ccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.98759896
LogD (pH = 7.4)
1.998193
Log P
2.0916486
Molar Refractivity
61.669
Polarizability
22.289425
Polar Surface Area
42.15
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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