Molecule

ID:48514

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃
Molecular Mass
191.27278
Exact Mass
191.14224756
Charge
0
InChI
InChI=1S/C11H17N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8,12H2,1H3
InChIKey
MCBVTAPXPAXYFY-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ncccc1N
Isomeric Smiles
N1(c2ncccc2N)CC(CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.634992
LogD (pH = 7.4)
1.7034417
Log P
1.8444878
Molar Refractivity
59.9572
Polarizability
22.031479
Polar Surface Area
42.15
Rotatable Bonds
1
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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