Molecule

ID:131751

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄O₈S
Molecular Mass
442.44358
Exact Mass
442.11583468
Charge
0
InChI
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)
InChIKey
OAWORKDPTSAMBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N
Isomeric Smiles
c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.8060857
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-4.758216
LogD (pH = 7.4)
-6.196017
Log P
-2.9587152
Molar Refractivity
105.7524
Polarizability
40.75714
Polar Surface Area
204.64
Rotatable Bonds
13
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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