Molecule

ID:2242

General Information
Structure
Molecular Formula
C₁₅H₂₁N₇O₇S
Molecular Mass
443.43494
Exact Mass
443.12231705
Charge
0
InChI
InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1
InChIKey
LKVJEMXWEODCAY-WTOVGXSXSA-N
Canonic Smiles
O[C@H]1[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
2.4327567
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-3.7275498
LogD (pH = 7.4)
-3.5815547
Log P
-3.5858808
Molar Refractivity
99.7093
Polarizability
40.171387
Polar Surface Area
203.81
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.54
LOG S
-2.04
Solubility (Water)
4.09e+00 g/l
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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