Molecule

ID:132058

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₆O₇S
Molecular Mass
466.46828
Exact Mass
466.12706807
Charge
0
InChI
InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)
InChIKey
POHHFIIXXRDDJW-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccc(cc1)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
c1cc(ccc1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
1.8028347
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-5.1284933
LogD (pH = 7.4)
-6.541969
Log P
-3.939683
Molar Refractivity
114.1028
Polarizability
43.030148
Polar Surface Area
205.32
Rotatable Bonds
14
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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