Molecule

ID:4264

General Information
Structure
Molecular Formula
C₁₅H₁₉N₃O₄
Molecular Mass
305.32906
Exact Mass
305.1375561
Charge
0
InChI
InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
InChIKey
ADKWVGPRAQKVKB-YIYPIFLZSA-N
Canonic Smiles
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O
Isomeric Smiles
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12
Calculated Properties
JChem
Acid pKa
12.325631
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.2743436
LogD (pH = 7.4)
-1.1888014
Log P
-1.1875818
Molar Refractivity
80.0004
Polarizability
30.649406
Polar Surface Area
110.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.12
LOG S
-1.66
Solubility (Water)
6.65e+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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