1-Amino-2-naphthol-4-sulfonicAcid | C10H9NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)46BY
FormulaC10H9NO4S
IUPAC InChI Key
RSOIORMQQCOMER-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12-15H,11H2
IUPAC Name
4-amino-3-hydroxynaphthalene-1-sulfonic acid
Common Name1-Amino-2-naphthol-4-sulfonicAcid
Canonical SMILES (Daylight)
Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID94163
ChemSpider ID8014
ChEMBL ID 2312198
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:10:21 (hh:mm:ss)

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