C20H17NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ONNK
FormulaC20H17NO5
IUPAC InChI Key
UEHDDKOEXQDYBR-CVEARBPZSA-N
IUPAC InChI
InChI=1S/C20H17NO5/c1-12-4-9-15-16(11-12)19(23)21(18(15)22)13-5-7-14(8-6-13)26-20(24)17-3-2-10-25-17/h2-8,10,15-16H,9,11H2,1H3/t15-,16+/m1/s1
IUPAC Name
[4-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] furan-2-carboxylate
Common Name
Canonical SMILES (Daylight)
CC1=CC[C@@H]2[C@H](C1)C(=O)N(C2=O)c1ccc(cc1)OC(=O)c1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727291
ChEMBL ID 1495466
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time22:19:20 (hh:mm:ss)

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