Molecule
ID:115088
General Information
Molecular Formula
C₁₇H₁₇N₃O₄
Molecular Mass
327.33458
Exact Mass
327.12190604
Charge
0
InChI
InChI=1S/C17H17N3O4/c1-9-15(11-5-6-13(23-3)14(7-11)24-4)16-18-8-12(17(21)22)10(2)20(16)19-9/h5-8H,1-4H3,(H,21,22)
InChIKey
MMBOCCPQHKXKOG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c(C)nn2c1ncc(c2C)C(=O)O
Isomeric Smiles
c12n(nc(c1c1cc(c(cc1)OC)OC)C)c(c(cn2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4857943
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.049159642
LogD (pH = 7.4)
-1.4113134
Log P
1.7992448
Molar Refractivity
98.8336
Polarizability
34.23853
Polar Surface Area
85.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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