Molecule

ID:59880

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄
Molecular Mass
302.32512
Exact Mass
302.12665707
Charge
0
InChI
InChI=1S/C16H18N2O4/c19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,17,22)(H,20,21)/t10-,11-
InChIKey
UBGPKXCDBYKGFU-XYPYZODXSA-N
Canonic Smiles
OC(=O)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.8555398
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3090763
LogD (pH = 7.4)
-0.2783804
Log P
2.9576514
Molar Refractivity
80.6577
Polarizability
30.052132
Polar Surface Area
86.71
Rotatable Bonds
3
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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