Molecule

ID:47448

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Br₂ClNO₃
Molecular Mass
465.56414
Exact Mass
462.91854506
Charge
0
InChI
InChI=1S/C16H15Br2NO3.ClH/c1-21-16(20)13-7-11(8-19-13)22-14-5-2-9-6-10(17)3-4-12(9)15(14)18;/h2-6,11,13,19H,7-8H2,1H3;1H/t11-,13-;/m0./s1
InChIKey
HXRYZFNJMKUHAQ-JZKFLRDJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc2c(c1Br)ccc(c2)Br.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc2c(c1Br)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7267206
LogD (pH = 7.4)
3.7111475
Log P
3.7621887
Molar Refractivity
90.107
Polarizability
36.729393
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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