Molecule

ID:81097

General Information
Structure
Molecular Formula
C₁₂H₇BrN₄O₄S₂
Molecular Mass
415.24238
Exact Mass
413.90920872
Charge
0
InChI
InChI=1S/C12H7BrN4O4S2/c1-5-3-6(2)15-11(7(5)4-14)23-12-9(17(20)21)8(16(18)19)10(13)22-12/h3H,1-2H3
InChIKey
QMFAILHNEADOTB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1Sc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br)C
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])Sc1nc(cc(c1C#N)C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.8008165
LogD (pH = 7.4)
4.8008227
Log P
4.800823
Molar Refractivity
89.9508
Polarizability
33.15503
Polar Surface Area
128.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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