Molecule

ID:6008

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₃O₄
Molecular Mass
391.41984
Exact Mass
391.15320617
Charge
0
InChI
InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
InChIKey
ARBUGBBNEFAECO-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC
Isomeric Smiles
COc1ccc(cc1)c1c2c(NCCO)ncnc2oc1c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
15.573835
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.8523624
LogD (pH = 7.4)
2.8525612
Log P
2.8525639
Molar Refractivity
111.3919
Polarizability
44.654705
Polar Surface Area
89.64
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-3.71
Solubility (Water)
7.60e-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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