Molecule

ID:74149

General Information
Structure
Molecular Formula
C₂₁H₂₁ClN₂O₄
Molecular Mass
400.85544
Exact Mass
400.11898484
Charge
0
InChI
InChI=1S/C21H21ClN2O4/c1-28-20-5-3-2-4-17(20)16-10-12-23(13-11-16)18-8-6-15(7-9-21(22)25)14-19(18)24(26)27/h2-9,14,16H,10-13H2,1H3
InChIKey
UGTTYZSHLZRXIA-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])/C=C/C(=O)Cl
Isomeric Smiles
ClC(=O)/C=C/c1cc(c(cc1)N1CCC(c2ccccc2OC)CC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.8309093
LogD (pH = 7.4)
4.830961
Log P
4.8309617
Molar Refractivity
111.9205
Polarizability
41.14689
Polar Surface Area
75.36
Rotatable Bonds
6
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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