Molecule

ID:2879

General Information
Structure
Molecular Formula
C₂₀H₂₁N₃O₄
Molecular Mass
367.39844
Exact Mass
367.15320617
Charge
0
InChI
InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChIKey
RXQAVKWRCZYGMV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O
Isomeric Smiles
O=c1[nH]c(=O)cnn1c1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O
Calculated Properties
JChem
Acid pKa
7.326183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.511795
LogD (pH = 7.4)
4.184095
Log P
4.5181537
Molar Refractivity
101.1911
Polarizability
38.176003
Polar Surface Area
91.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.62
LOG S
-4.56
Solubility (Water)
1.01e-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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