Geometry & MOs

Info

ID:	217704
PubChem CID:	85088244
Reduced:	N3O4H21C22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	393.18009
ΔH_f, kcal/mol:	-34.39
Dipole, Da:	25.47
IP(EA), eV:	-7.78(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[hydroxy-[4-(N-methylanilino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]benzoate

Drug info:

PubChemData

Smile

CC(C1C2CC(=C(N2C1=O)C(=O)[O-])C3=CC4=C(C=C3)N(C5=C4C=CC=[N+]5C)C)O

DOS

IR

Vibrations