3,5-Diamino-2-methylbenzoicacid | C8H9N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)93YP
FormulaC8H9N2O2
IUPAC InChI Key
RKBQPUFPJRCJKE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)
IUPAC Name
3,5-Diamino-2-methylbenzoic acid
Common Name3,5-Diamino-2-methylbenzoicacid
Canonical SMILES (Daylight)
Nc1cc(N)c(c(c1)C(=O)O)C
Number of atoms21
Net Charge-1
Forcefieldmultiple
Molecule ID82131
ChemSpider ID519121
ChEMBL ID 1351902
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time13:05:50 (hh:mm:ss)

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