Molecule

ID:126462

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₈O₄S₃
Molecular Mass
454.50716
Exact Mass
454.03001397
Charge
0
InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
InChIKey
MLYYVTUWGNIJIB-BXKDBHETSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1
Isomeric Smiles
O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)Cn1nnnc1)CSc1nnc(s1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.01
LogD (pH = 5.5)
-4.13
Log P
-1.52
Rotatable Bonds
7
H Donor
2
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
2.84
Polar Surface Area
156.09
Polarizability
41.57
Molar Refractivity
119.86
LOG S
-4.13
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation