Molecule

ID:3653

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₇O₅
Molecular Mass
353.33386
Exact Mass
353.14476674
Charge
0
InChI
InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9-,13-/m1/s1
InChIKey
ITDKSTILAWHDJI-IZIMKHQASA-N
Canonic Smiles
OC[C@H](C(=O)N[C@H]1[C@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N
Isomeric Smiles
N[C@H](CO)C(=O)N[C@H]1[C@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
12.170339
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-6.1962104
LogD (pH = 7.4)
-4.363327
Log P
-3.7812746
Molar Refractivity
83.6942
Polarizability
32.84646
Polar Surface Area
194.66
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.93
LOG S
-1.56
Solubility (Water)
9.74e+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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