Molecule

ID:105510

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₆O₈S₂
Molecular Mass
570.639
Exact Mass
570.15665395
Charge
0
InChI
InChI=1S/C15H22N6O5S.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10)/t7-,8?,10?,11?,14?,27?;/m0./s1
InChIKey
VHPOFDUCFKOUHV-OGUPVBQMSA-N
Canonic Smiles
C[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
C[S+](CC[C@H](N)C(=O)O)CC1OC(C(O)C1O)n1cnc2c1ncnc2N.Cc1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.7057267
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-5.312802
LogD (pH = 7.4)
-5.3263273
Log P
-5.3237367
Molar Refractivity
96.2349
Polarizability
38.568764
Polar Surface Area
182.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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