(1R)-2-Amino-1-(4-nitrophenyl)ethanol | C8H11N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5Q7S
FormulaC8H11N2O3
IUPAC InChI Key
JWUNLYJVXFRRGN-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C8H11N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5H2,9H3/t8-/m0/s1
IUPAC Name
Common Name(1R)-2-Amino-1-(4-nitrophenyl)ethanol
Canonical SMILES (Daylight)
[NH3]C[C@@H](c1ccc(cc1)N(=O)=O)O
Number of atoms24
Net Charge1
Forcefieldmultiple
Molecule ID78330
ChemSpider ID736835
ChEMBL ID 3303382
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 Time1:17:16 (hh:mm:ss)

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