2-Amino-3-phenyl-1,4-naphthoquinone | C16H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y42O
FormulaC16H11NO2
IUPAC InChI Key
GFUXSPXAFRJOOL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11NO2/c17-14-13(10-6-2-1-3-7-10)15(18)11-8-4-5-9-12(11)16(14)19/h1-9H,17H2
IUPAC Name
Common Name2-Amino-3-phenyl-1,4-naphthoquinone
Canonical SMILES (Daylight)
NC1=C(c2ccccc2)C(=O)c2c(C1=O)cccc2
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID171007
ChemSpider ID28506095
ChEMBL ID 2032070
Visibility Public
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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 Time9 days, 14:11:45 (hh:mm:ss)

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