Molecule

ID:1160

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₆O₅S₂
Molecular Mass
462.50272
Exact Mass
462.07800971
Charge
0
InChI
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
InChIKey
OLVCFLKTBJRLHI-AXAPSJFSSA-N
Canonic Smiles
O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](O)c2ccccc2)C(=C(C1)CSc1n(nnn1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.43
LogD (pH = 5.5)
-2.32
Log P
0.03
Rotatable Bonds
7
H Donor
3
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
3.13
Polar Surface Area
150.54
Polarizability
44.63
Molar Refractivity
126.65
LOG S
-4.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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