Geometry & MOs

Info

ID:	194877
PubChem CID:	78600880
Reduced:	N2O7C21H21 (1)
Stoich.:	A2B7C21D21 (1)
Weight, g/mol:	418.200491
ΔH_f, kcal/mol:	-213.44
Dipole, Da:	5.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759753
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(2,5-dimethylpyrazol-3-yl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C(=O)N2CCC3(CC2)N(C(CO3)C(=O)[O-])C(=O)C4=CC=CO4

DOS

IR

Vibrations