Molecule

ID:2546

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₆O₂S
Molecular Mass
328.34908
Exact Mass
328.07424465
Charge
0
InChI
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKey
DYTKVFHLKPDNRW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)[N+](=O)[O-])C
Isomeric Smiles
Nc1nc(C)c(s1)c1nc(ncc1)Nc1cccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.010188
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.76825
LogD (pH = 7.4)
2.7834916
Log P
2.7837002
Molar Refractivity
87.0011
Polarizability
32.78826
Polar Surface Area
122.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-4.31
Solubility (Water)
1.59e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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