C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D187
FormulaC18H19N3O3
IUPAC InChI Key
UNIGKCPYVASXIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-11-4-6-14(7-5-11)9-20-12(2)15-8-19-21(10-16(22)23)18(24)17(15)13(20)3/h4-8H,9-10H2,1-3H3,(H,22,23)
IUPAC Name
2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-1-oxopyrrolo[3,4-d]pyridazin-2-yl]acetic acid
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)Cn1c(C)c2c(c1C)cnn(c2=O)CC(=O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713679
ChEMBL ID 584894
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time2:09:56 (hh:mm:ss)

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