Molecule

ID:912

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₄O₉S₂
Molecular Mass
532.58772
Exact Mass
532.1297705
Charge
0
InChI
InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9H,17-18H2,(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b11-4-;;
InChIKey
VIDDZUWWPMDEHU-LTTFOTGMSA-N
Canonic Smiles
NC(=N)C1=CC(=O)/C(=C\C=c\2/ccc(=C(N)N)cc2)/C=C1.OCCS(=O)(=O)O.OCCS(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(O)CCO.S(=O)(=O)(O)CCO.O=C1/C(=C\C=c/2\ccc(=C(N)N)cc2)/C=CC(=C1)C(=N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.7721922
LogD (pH = 7.4)
-2.468123
Log P
-0.07062754
Molar Refractivity
110.6561
Polarizability
31.261623
Polar Surface Area
118.98
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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