Molecule

ID:35582

General Information
Structure
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-17-13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
InChIKey
AOPSZOVWAGGDCI-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)c1ccc(cc1)OC
Isomeric Smiles
N1(c2ccc(cc2)OC)CCN(CC1)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4317176
LogD (pH = 7.4)
-0.98534447
Log P
0.97375417
Molar Refractivity
70.9497
Polarizability
27.364342
Polar Surface Area
41.73
Rotatable Bonds
4
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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