Molecule

ID:46700

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₂O₃
Molecular Mass
300.78114
Exact Mass
300.12407022
Charge
0
InChI
InChI=1S/C14H20N2O3.ClH/c1-11-4-5-14(13(9-11)16(17)18)19-8-6-12-3-2-7-15-10-12;/h4-5,9,12,15H,2-3,6-8,10H2,1H3;1H
InChIKey
YDLAOSCTXQJXMD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OCCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C)OCCC1CNCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41641444
LogD (pH = 7.4)
-0.040364344
Log P
2.8179078
Molar Refractivity
74.4625
Polarizability
28.322783
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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