4-({[(2-Chloroethyl)(nitroso)carbamoyl]oxymethyl)phenylacetate | C12H13ClN2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AFP9
FormulaC12H13ClN2O5
IUPAC InChI Key
VMWCWKCGVRGKJX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15ClN2O5/c1-9(16)20-11-4-2-10(3-5-11)8-19-12(17)15(14-18)7-6-13/h2-5,14,18H,6-8H2,1H3
IUPAC Name
[4-[(2-chloroethyl-nitrosocarbamoyl)oxymethyl]phenyl] acetate
Common Name4-({[(2-Chloroethyl)(nitroso)carbamoyl]oxymethyl)phenylacetate
Canonical SMILES (Daylight)
ClCCN(C(=O)OCc1ccc(cc1)OC(=O)C)N=O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID229508
ChemSpider ID8532923
ChEMBL ID 286240
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:37:15 (hh:mm:ss)

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