Molecule

ID:44633

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₄
Molecular Mass
321.37152
Exact Mass
321.16885623
Charge
0
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)11-4-5-13(17)12(10-11)14(20)21/h4-5,10H,6-9,17H2,1-3H3,(H,20,21)
InChIKey
HCLCVKKQWSTILL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(c(c1)C(=O)O)N)OC(C)(C)C
Isomeric Smiles
c1(cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N)C(=O)O
Calculated Properties
JChem
Acid pKa
5.8984346
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6963259
LogD (pH = 7.4)
0.34410417
Log P
2.3072114
Molar Refractivity
88.1937
Polarizability
32.733795
Polar Surface Area
96.1
Rotatable Bonds
4
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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