Molecule

ID:81095

General Information
Structure
Molecular Formula
C₁₁H₉BrN₄O₄S
Molecular Mass
373.18256
Exact Mass
371.95278779
Charge
0
InChI
InChI=1S/C11H9BrN4O4S/c12-10-8(15(17)18)9(16(19)20)11(21-10)14-6-3-7-1-4-13-5-2-7/h1-2,4-5,14H,3,6H2
InChIKey
BKPZWKZCLVVMOU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCCc2ccncc2)sc(c1[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCc1ccncc1
Calculated Properties
JChem
Acid pKa
13.816911
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.3614135
LogD (pH = 7.4)
3.6468184
Log P
3.6526408
Molar Refractivity
81.1603
Polarizability
29.46296
Polar Surface Area
116.56
Rotatable Bonds
6
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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