5-Methyl-3-phenyl-1,2-oxazol-4-amine | C10H10N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6FLD
FormulaC10H10N2O
IUPAC InChI Key
QWMOVJWPTZATFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H10N2O/c1-7-9(11)10(12-13-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3
IUPAC Name
5-methyl-3-phenyl-1,2-oxazol-4-amine
Common Name5-Methyl-3-phenyl-1,2-oxazol-4-amine
Canonical SMILES (Daylight)
Cc1onc(c1N)c1ccccc1
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID64510
ChemSpider ID2029032
ChEMBL ID 3527220
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 Time7 days, 18:11:57 (hh:mm:ss)

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