C18H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UJGG
FormulaC18H21N3O2
IUPAC InChI Key
HRSFCLBWMZXMRP-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C18H22N3O2/c1-3-15(12-5-8-14(22)9-6-12)16(4-2)13-7-10-18(23)17(11-13)20-21-19/h5-11,15-16,19,22-23H,3-4H2,1-2H3/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]([C@H](c1ccc(cc1)O)CC)c1ccc(c(c1)N=[N+]=[N-])O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769053
ChEMBL ID 428117
Visibility Public
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1H NMR Spectrum

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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 Time3:49:07 (hh:mm:ss)

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