Molecule

ID:83940

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀N₂O₆
Molecular Mass
430.4941
Exact Mass
430.21038669
Charge
0
InChI
InChI=1S/C23H30N2O6/c1-21(2,3)30-19(28)24-23(18(26)27)12-11-17-15(13-23)14-9-7-8-10-16(14)25(17)20(29)31-22(4,5)6/h7-10H,11-13H2,1-6H3,(H,24,28)(H,26,27)
InChIKey
SWRSXXABCASEQK-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCc2c(C1)c1ccccc1n2C(=O)OC(C)(C)C)C(=O)O)OC(C)(C)C
Isomeric Smiles
n1(c2c(c3c1cccc3)CC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.5419726
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.034755
LogD (pH = 7.4)
0.62362224
Log P
3.986043
Molar Refractivity
113.6821
Polarizability
45.597633
Polar Surface Area
106.86
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
No Data Available
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Molecule Details
References
Bioactivity
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