C22H16NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OSKF
FormulaC22H16NO4
IUPAC InChI Key
VGSYYBSAOANSLR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17NO4/c24-21(25)14-9-11-15(12-10-14)23-22(26)27-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2,(H,23,26)(H,24,25)
IUPAC Name
4-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769097
ChEMBL ID 46378
Visibility Public
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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 Time6:03:55 (hh:mm:ss)

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