1,6-Dihydro-2-pyridinamine | C₅H₇N₂ | MD Topology | NMR | X-Ray

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Molecule Type	heteromolecule
Residue Name (RNME)	L4ED
Formula	C₅H₇N₂
IUPAC InChI Key	YSMRAFSHKXBOFO-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/C5H8N2/c6-5-3-1-2-4-7-5/h2-4,7H,1,6H2
IUPAC Name	pyridin-1-ium-2-amine
Common Name	1,6-Dihydro-2-pyridinamine
Canonical SMILES (Daylight)	Nc1cccc[nH+]1
Number of atoms	14
Net Charge	1
Forcefield	multiple
Molecule ID	330431
ChemSpider ID	373398
Visibility	Public
Molecule Tags

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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
Non-Bonded Interactions	Bonds	Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.			Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
	Angles
	Dihedrals

Current Processing State	Completed
Total Processing Time	34 days, 22:59:59 (hh:mm:ss)

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