Molecule

ID:82012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO₃
Molecular Mass
336.6094
Exact Mass
334.99238303
Charge
0
InChI
InChI=1S/C12H15BrClNO3/c1-17-10-5-8(3-4-15-12(16)7-14)9(13)6-11(10)18-2/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKey
VBUILJBTQPIVBH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNC(=O)CCl)c(cc1OC)Br
Isomeric Smiles
O=C(NCCc1cc(c(cc1Br)OC)OC)CCl
Calculated Properties
JChem
Acid pKa
12.1538515
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1972759
LogD (pH = 7.4)
2.1972692
Log P
2.1972759
Molar Refractivity
74.0326
Polarizability
28.721893
Polar Surface Area
47.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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