Molecule

ID:47446

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₃NO₃
Molecular Mass
376.66214
Exact Mass
375.01957642
Charge
0
InChI
InChI=1S/C16H15Cl2NO3.ClH/c1-21-16(20)14-6-9(8-19-14)22-15-11-5-3-2-4-10(11)12(17)7-13(15)18;/h2-5,7,9,14,19H,6,8H2,1H3;1H/t9-,14-;/m0./s1
InChIKey
AROGWBQBSPHHHY-HDWCWOBCSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1c(Cl)cc(c2c1cccc2)Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1c(cc(c2c1cccc2)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.414366
LogD (pH = 7.4)
3.383791
Log P
3.4327729
Molar Refractivity
84.471
Polarizability
34.890347
Polar Surface Area
47.56
Rotatable Bonds
4
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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