Molecule

ID:73017

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClNO₄
Molecular Mass
387.85668
Exact Mass
387.12373587
Charge
0
InChI
InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKey
RLQYRXCUPVKSAW-UHFFFAOYSA-M
Canonic Smiles
COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[Cl-]
Isomeric Smiles
c1c(c(c2c(c1)cc1[n+](c2)CCc2c1cc(c(c2)OC)OC)OC)OC.[Cl-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.2218883
LogD (pH = 7.4)
-1.2218883
Log P
-1.2218883
Molar Refractivity
100.6828
Polarizability
41.039276
Polar Surface Area
40.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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