Molecule

ID:54097

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₄
Molecular Mass
372.45802
Exact Mass
372.20490739
Charge
0
InChI
InChI=1S/C21H28N2O4/c1-21(2,3)27-20(26)23-13-11-22(12-14-23)10-6-9-17-18(24)15-7-4-5-8-16(15)19(17)25/h4-5,7-8,17H,6,9-14H2,1-3H3
InChIKey
XHDHXFZAPFDWHO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CCCC1C(=O)c2c(C1=O)cccc2)OC(C)(C)C
Isomeric Smiles
C1N(CCN(C1)CCCC1C(=O)c2c(C1=O)cccc2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.439222
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.24212
LogD (pH = 7.4)
2.642176
Log P
2.6555712
Molar Refractivity
103.7465
Polarizability
40.034737
Polar Surface Area
66.92
Rotatable Bonds
6
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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