Molecule

ID:86139

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₃ClN₂O₄
Molecular Mass
474.93552
Exact Mass
474.13463491
Charge
0
InChI
InChI=1S/C27H23ClN2O4/c28-23-10-6-19(7-11-23)8-13-26(31)22-9-12-24(25(18-22)30(33)34)29-16-14-21(15-17-29)27(32)20-4-2-1-3-5-20/h1-13,18,21H,14-17H2
InChIKey
UOMQZDNFNDKGBD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)c1ccccc1
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)/C=C/c1ccc(cc1)Cl)N1CCC(C(=O)c2ccccc2)CC1)[O-]
Calculated Properties
JChem
Acid pKa
16.28308
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.3697433
LogD (pH = 7.4)
6.3697476
Log P
6.3697476
Molar Refractivity
135.6341
Polarizability
50.158237
Polar Surface Area
83.2
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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