Molecule

ID:3042

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₇O₈S
Molecular Mass
447.42364
Exact Mass
447.11723167
Charge
0
InChI
InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6+,7-,9+,10-,14-/m1/s1
InChIKey
UPVAPSGKXAAHBG-UWYIUFELSA-N
Canonic Smiles
C[C@H]([C@H](C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)N)O
Isomeric Smiles
C[C@@H](O)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
2.4217896
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-4.6382256
LogD (pH = 7.4)
-4.5477734
Log P
-4.5568914
Molar Refractivity
98.1048
Polarizability
39.755466
Polar Surface Area
238.03
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.49
LOG S
-1.94
Solubility (Water)
5.12e+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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