Molecule
ID:123728
General Information
Molecular Formula
C₁₇H₁₈N₄O₃
Molecular Mass
326.34982
Exact Mass
326.13789046
Charge
0
InChI
InChI=1S/C17H18N4O3/c1-22-13-8-11(9-14(23-2)15(13)24-3)17-19-16(20-21-17)10-5-4-6-12(18)7-10/h4-9H,18H2,1-3H3,(H,19,20,21)
InChIKey
SKWCTPDADFKXFA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1[nH]nc(n1)c1cccc(c1)N
Isomeric Smiles
n1c(n[nH]c1c1cc(c(c(c1)OC)OC)OC)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.165644
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.673366
LogD (pH = 7.4)
2.6751897
Log P
2.6752863
Molar Refractivity
113.5222
Polarizability
35.48801
Polar Surface Area
95.28
Rotatable Bonds
5
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
No Data Available
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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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