Molecule

ID:4339

General Information
Structure
Molecular Formula
C₂₀H₂₂N₄O₄
Molecular Mass
382.41308
Exact Mass
382.1641052
Charge
0
InChI
InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
InChIKey
DKBAWRNTUZFJKV-XMTFNYHQSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
Isomeric Smiles
c1(ccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1)C(=N)N
Calculated Properties
JChem
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.727982
LogD (pH = 7.4)
-3.7043574
Log P
1.1026285
Molar Refractivity
123.2482
Polarizability
39.660225
Polar Surface Area
136.66
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-3.86
Solubility (Water)
5.24e-02 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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