C21H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5R8
FormulaC21H18N2O2
IUPAC InChI Key
NXKCPQKYXQJKFR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N2O2/c1-14-13-16(25-15(2)24)11-12-19(14)22-23-20-9-5-3-7-17(20)18-8-4-6-10-21(18)23/h3-13,22H,1-2H3
IUPAC Name
[4-(carbazol-9-ylamino)-3-methylphenyl] acetate
Common Name
Canonical SMILES (Daylight)
CC(=O)Oc1ccc(c(c1)C)Nn1c2ccccc2c2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741554
ChEMBL ID 1976148
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 Time5:28:03 (hh:mm:ss)

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