Molecule

ID:48435

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃
Molecular Mass
203.28348
Exact Mass
203.14224756
Charge
0
InChI
InChI=1S/C12H17N3/c1-3-8-15(9-4-2)12-11(10-13)6-5-7-14-12/h3-7H,1-2,8-10,13H2
InChIKey
GBIGLMAIOXXKJS-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ncccc1CN)CC=C
Isomeric Smiles
c1(c(CN)cccn1)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.80928415
LogD (pH = 7.4)
0.7022191
Log P
2.0463428
Molar Refractivity
65.442
Polarizability
24.531446
Polar Surface Area
42.15
Rotatable Bonds
6
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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