Molecule

ID:20626

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BrNO₃
Molecular Mass
322.15398
Exact Mass
321.00005525
Charge
0
InChI
InChI=1S/C14H12BrNO3/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3
InChIKey
QUCDPDYCTDAKDA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
C(=O)(c1ccc(Oc2c(cc(cc2)Br)N)cc1)OC
Calculated Properties
JChem
Acid pKa
19.972675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4166064
LogD (pH = 7.4)
3.4168336
Log P
3.4168367
Molar Refractivity
76.6473
Polarizability
29.017805
Polar Surface Area
61.55
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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