(3Z)-2-Amino-4-(3,4,5-trihydroxyphenyl)-1,3-butadiene-1,1,3-tricarbonitrile | C13H8N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7TGO
FormulaC13H8N4O3
IUPAC InChI Key
JKNOYWVMHPMBEL-UNXLUWIOSA-N
IUPAC InChI
InChI=1S/C13H8N4O3/c14-4-8(12(17)9(5-15)6-16)1-7-2-10(18)13(20)11(19)3-7/h1-3,18-20H,17H2/b8-1+
IUPAC Name
2-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile (3Z)-2-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
Common Name(3Z)-2-Amino-4-(3,4,5-trihydroxyphenyl)-1,3-butadiene-1,1,3-tricarbonitrile
Canonical SMILES (Daylight)
N#C/C(=C\c1cc(O)c(c(c1)O)O)/C(=C(C#N)C#N)N
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID716495
ChemSpider ID4485969
ChEMBL ID 78257
Visibility Public
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Processing Information

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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 Time4:28:53 (hh:mm:ss)

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