Molecule

ID:129343

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₆O₅S+
Molecular Mass
399.44532
Exact Mass
399.14506387
Charge
1
InChI
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1
InChIKey
MEFKEPWMEQBLKI-YDBXVIPQSA-O
Canonic Smiles
C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCC(C(=O)O)N
Isomeric Smiles
O=C(O)C(N)CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.7057267
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-5.282217
LogD (pH = 7.4)
-5.3258557
Log P
-5.322453
Molar Refractivity
96.2349
Polarizability
38.568764
Polar Surface Area
182.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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