Molecule

ID:133145

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₆O₅S
Molecular Mass
370.38422
Exact Mass
370.10593871
Charge
0
InChI
InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)
InChIKey
RVFHZLGRQFCOKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)N
Isomeric Smiles
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)CSCC(C(=O)O)N)O)O)N
Calculated Properties
JChem
Acid pKa
1.8761224
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.352728
LogD (pH = 7.4)
-4.24648
Log P
-4.2445307
Molar Refractivity
88.0121
Polarizability
34.576042
Polar Surface Area
182.63
Rotatable Bonds
6
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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