Molecule

ID:20594

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrClNO
Molecular Mass
312.58954
Exact Mass
310.97125366
Charge
0
InChI
InChI=1S/C13H11BrClNO/c1-8-2-4-10(15)13(6-8)17-12-5-3-9(14)7-11(12)16/h2-7H,16H2,1H3
InChIKey
GGYMPQVACKXBMC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cc(C)ccc1Cl
Isomeric Smiles
c1(Oc2c(cc(cc2)Br)N)c(ccc(c1)C)Cl
Calculated Properties
JChem
Acid pKa
19.94407
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.530599
LogD (pH = 7.4)
4.5308228
Log P
4.5308256
Molar Refractivity
74.468
Polarizability
28.219559
Polar Surface Area
35.25
Rotatable Bonds
2
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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