Molecule

ID:21307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO₃
Molecular Mass
336.6094
Exact Mass
334.99238303
Charge
0
InChI
InChI=1S/C12H14BrNO3.ClH/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9;/h2-5,10-11,14H,6-7H2,1H3;1H/t10-,11-;/m0./s1
InChIKey
MKGDQEBIPAKLFD-ACMTZBLWSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)Br.Cl
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc(Br)ccc2)C1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.94211245
LogD (pH = 7.4)
1.9495894
Log P
2.0039592
Molar Refractivity
66.034
Polarizability
26.471716
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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