Molecule

ID:130726

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃ClN₂O₅
Molecular Mass
406.86002
Exact Mass
406.12954953
Charge
0
InChI
InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
GVNWHCVWDRNXAZ-BTJKTKAUSA-N
Canonic Smiles
OC(=O)/C=C\C(=O)O.CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
Isomeric Smiles
CN(C)CCOC(c1ccc(cc1)Cl)c1ccccn1.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.14102614
LogD (pH = 7.4)
1.7942975
Log P
3.2719407
Molar Refractivity
82.1278
Polarizability
32.299973
Polar Surface Area
25.36
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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