Molecule

ID:47504

General Information
Structure
Molecular Formula
C₂₁H₂₅Cl₂NO₃
Molecular Mass
410.3341
Exact Mass
409.12114903
Charge
0
InChI
InChI=1S/C21H24ClNO3.ClH/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3;/h4-11,16,18,23H,12-13H2,1-3H3;1H/t16-,18-;/m0./s1
InChIKey
BBCPGAHUKBJSBL-AKXYIILFSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Cl)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Cl)C(c1ccccc1)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4792135
LogD (pH = 7.4)
4.4666476
Log P
4.5181117
Molar Refractivity
112.4713
Polarizability
40.53637
Polar Surface Area
47.56
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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