Molecule

ID:1162

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₆O₈S₃
Molecular Mass
542.56592
Exact Mass
542.03482457
Charge
0
InChI
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1
InChIKey
DYAIAHUQIPBDIP-UJBKNGIVSA-N
Canonic Smiles
O=C(C(c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CS(=O)(=O)O
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)C(O)c2ccccc2)C(=C(C1)CSc1n(nnn1)CS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-1.404536
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-5.733945
LogD (pH = 7.4)
-6.8324103
Log P
-2.5153315
Molar Refractivity
136.5757
Polarizability
48.276943
Polar Surface Area
204.91
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.71
LOG S
-2.78
Solubility (Water)
8.95e-01 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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