Molecule

ID:3014

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₇O₈S
Molecular Mass
509.49302
Exact Mass
509.13288173
Charge
0
InChI
InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,14-,15+,19+/m0/s1
InChIKey
MJZAZMKENKZBAJ-NEYKFGMSSA-N
Canonic Smiles
O=C([C@H](Cc1ccc(cc1)O)N)NS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
2.4374876
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-2.653672
LogD (pH = 7.4)
-2.5667076
Log P
-2.5706134
Molar Refractivity
118.7422
Polarizability
47.35498
Polar Surface Area
238.03
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.71
LOG S
-2.37
Solubility (Water)
2.15e+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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