N-(2,4-Dinitro-1-naphthyl)-beta-alanine | C13H10N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2QZO
FormulaC13H10N3O6
IUPAC InChI Key
UPJJKUWNMCHOBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11N3O6/c17-12(18)5-6-14-13-9-4-2-1-3-8(9)10(15(19)20)7-11(13)16(21)22/h1-4,7,14H,5-6H2,(H,17,18)
IUPAC Name
3-[(2,4-dinitronaphthalen-1-yl)amino]propanoic acid
Common NameN-(2,4-Dinitro-1-naphthyl)-beta-alanine
Canonical SMILES (Daylight)
OC(=O)CCNc1c(cc(c2c1cccc2)N(=O)=O)N(=O)=O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID247304
ChemSpider ID2112303
ChEMBL ID 1541380
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 Time34 days, 22:59:59 (hh:mm:ss)

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