Molecule

ID:77933

General Information
Structure
Molecular Formula
C₇H₉BrN₂OS
Molecular Mass
249.12816
Exact Mass
247.96189592
Charge
0
InChI
InChI=1S/C7H9BrN2OS/c8-6-5-12-7(9-6)10-1-3-11-4-2-10/h5H,1-4H2
InChIKey
XPFAGXZWVZAYCS-UHFFFAOYSA-N
Canonic Smiles
Brc1csc(n1)N1CCOCC1
Isomeric Smiles
O1CCN(c2nc(cs2)Br)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.180091
LogD (pH = 7.4)
2.1801064
Log P
2.1801066
Molar Refractivity
52.7078
Polarizability
19.664856
Polar Surface Area
25.36
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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