Molecule

ID:25324

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrNO₄
Molecular Mass
388.21206
Exact Mass
387.01061993
Charge
0
InChI
InChI=1S/C18H14BrNO4/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(21)22)13-7-10(19)3-6-15(13)20-16/h3-9H,1-2H3,(H,21,22)
InChIKey
LWOVGJUFNHFSQQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Br)c1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.555014
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3359237
LogD (pH = 7.4)
0.91664815
Log P
4.274969
Molar Refractivity
92.5489
Polarizability
37.94302
Polar Surface Area
68.65
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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