Molecule

ID:36367

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₅O₄
Molecular Mass
385.41702
Exact Mass
385.17500424
Charge
0
InChI
InChI=1S/C19H23N5O4/c1-28-16-5-3-15(4-6-16)24(14-18(26)27)13-17(25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8H,9-14H2,1H3,(H,26,27)
InChIKey
FKWLMLUFBLLNND-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)c1ncccn1
Isomeric Smiles
c1(N2CCN(C(=O)CN(CC(=O)O)c3ccc(cc3)OC)CC2)ncccn1
Calculated Properties
JChem
Acid pKa
4.0275903
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-0.5676315
LogD (pH = 7.4)
-2.1851733
Log P
0.60190177
Molar Refractivity
103.8935
Polarizability
38.72377
Polar Surface Area
99.1
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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