Molecule

ID:131191

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₆O₅S
Molecular Mass
384.4108
Exact Mass
384.12158877
Charge
0
InChI
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)
InChIKey
ZJUKTBDSGOFHSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CCSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)N
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)CSCCC(C(=O)O)N)O)O)N
Calculated Properties
JChem
Acid pKa
1.8116996
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.137044
LogD (pH = 7.4)
-4.026673
Log P
-4.0272307
Molar Refractivity
92.7235
Polarizability
36.396317
Polar Surface Area
182.63
Rotatable Bonds
7
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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