Molecule

ID:33715

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂O₃
Molecular Mass
337.16862
Exact Mass
336.01095429
Charge
0
InChI
InChI=1S/C14H13BrN2O3/c1-20-13-4-2-10(3-5-14(18)19)6-11(13)8-17-9-12(15)7-16-17/h2-7,9H,8H2,1H3,(H,18,19)/b5-3+
InChIKey
UMKOWEZMSWVOST-HWKANZROSA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)Br)/C=C/C(=O)O
Isomeric Smiles
n1(ncc(c1)Br)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.6789665
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0777321
LogD (pH = 7.4)
-0.41537738
Log P
2.8995008
Molar Refractivity
90.6619
Polarizability
29.748726
Polar Surface Area
64.35
Rotatable Bonds
5
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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