Molecule

ID:84784

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₄O₇
Molecular Mass
380.3526
Exact Mass
380.133199
Charge
0
InChI
InChI=1S/C16H20N4O7/c1-6(22)18-11-13(24)12(23)9(5-21)26-16(11)27-15-7-3-2-4-8(17)10(7)14(25)19-20-15/h2-4,9,11-13,16,21,23-24H,5,17H2,1H3,(H,18,22)(H,19,25)/t9?,11-,12?,13-,16+/m1/s1
InChIKey
YLCXXNRWYKEOPP-TZXGPFMISA-N
Canonic Smiles
OCC1O[C@@H](Oc2n[nH]c(=O)c3c2cccc3N)[C@@H]([C@H](C1O)O)NC(=O)C
Isomeric Smiles
[nH]1nc(c2c(c(ccc2)N)c1=O)O[C@H]1[C@@H]([C@H](C(C(O1)CO)O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.990614
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-1.8331859
LogD (pH = 7.4)
-1.8332261
Log P
-1.8331264
Molar Refractivity
91.3515
Polarizability
34.851578
Polar Surface Area
175.73
Rotatable Bonds
4
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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