Molecule

ID:114751

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O
Molecular Mass
247.33604
Exact Mass
247.16846231
Charge
0
InChI
InChI=1S/C14H21N3O/c15-5-2-6-16-8-11-7-12(10-16)13-3-1-4-14(18)17(13)9-11/h1,3-4,11-12H,2,5-10,15H2
InChIKey
QKNHBHAWXBIPFZ-UHFFFAOYSA-N
Canonic Smiles
NCCCN1CC2CC(C1)c1n(C2)c(=O)ccc1
Isomeric Smiles
n12c(C3CN(CC(C2)C3)CCCN)cccc1=O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-6.2573457
LogD (pH = 7.4)
-4.058195
Log P
-0.6338297
Molar Refractivity
75.0382
Polarizability
28.108376
Polar Surface Area
49.57
Rotatable Bonds
3
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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