Molecule

ID:44018

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₂O₄
Molecular Mass
312.74878
Exact Mass
312.08768471
Charge
0
InChI
InChI=1S/C14H17ClN2O4/c1-2-21-14(18)10-5-7-16(8-6-10)13-9-11(15)3-4-12(13)17(19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKey
SSPMLSDAXABTQC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1cc(Cl)ccc1[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)OCC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.201128
LogD (pH = 7.4)
3.201131
Log P
3.201131
Molar Refractivity
80.5157
Polarizability
30.075844
Polar Surface Area
75.36
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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