Molecule

ID:46701

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₂O₃
Molecular Mass
300.78114
Exact Mass
300.12407022
Charge
0
InChI
InChI=1S/C14H20N2O3.ClH/c1-11-5-6-14(13(10-11)16(17)18)19-9-7-12-4-2-3-8-15-12;/h5-6,10,12,15H,2-4,7-9H2,1H3;1H
InChIKey
IVLWRYXBZWBIFR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OCCC1CCCCN1.Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C)OCCC1NCCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.35086504
LogD (pH = 7.4)
0.24203789
Log P
2.8746696
Molar Refractivity
74.2891
Polarizability
28.32278
Polar Surface Area
67.08
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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