Molecule

ID:159

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₇O₅S₃
Molecular Mass
471.53438
Exact Mass
471.04532968
Charge
0
InChI
InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
InChIKey
SNBUBQHDYVFSQF-HIFRSBDPSA-N
Canonic Smiles
N#CCSCC(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
Isomeric Smiles
S1[C@H]2N(C(=O)[C@@]2(OC)NC(=O)CSCC#N)C(=C(C1)CSc1n(nnn1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.10
LogD (pH = 5.5)
-2.94
Log P
-0.65
Rotatable Bonds
9
H Donor
2
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
3.18
Polar Surface Area
163.33
Polarizability
44.31
Molar Refractivity
124.57
LOG S
-4.07
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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