Molecule

ID:57712

General Information
Structure
Molecular Formula
C₁₀H₈BrNO₃S
Molecular Mass
302.14442
Exact Mass
300.94082612
Charge
0
InChI
InChI=1S/C10H8BrNO3S/c11-6-1-2-7-8(5-6)16-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
JOAISFNQNSIVHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)sc2c1ccc(c2)Br
Isomeric Smiles
c1(=O)n(c2c(s1)cc(cc2)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9564657
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16477773
LogD (pH = 7.4)
-1.1422102
Log P
2.3373291
Molar Refractivity
64.2302
Polarizability
24.73743
Polar Surface Area
57.61
Rotatable Bonds
3
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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