Molecule

ID:44482

General Information
Structure
Molecular Formula
C₁₁H₉Br₃N₂S
Molecular Mass
440.97956
Exact Mass
437.8036553
Charge
0
InChI
InChI=1S/C11H8Br2N2S.BrH/c12-8-3-1-7(2-4-8)9-10(13)16-11-14-5-6-15(9)11;/h1-4H,5-6H2;1H
InChIKey
POCBKVZNGNCICJ-UHFFFAOYSA-N
Canonic Smiles
Brc1sc2=NCCn2c1c1ccc(cc1)Br.Br
Isomeric Smiles
c12=NCCn2c(c(s1)Br)c1ccc(cc1)Br.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0911446
LogD (pH = 7.4)
4.154686
Log P
4.1555595
Molar Refractivity
85.3439
Polarizability
28.51094
Polar Surface Area
15.6
Rotatable Bonds
1
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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