Geometry & MOs

Info

ID:	219021
PubChem CID:	85090377
Reduced:	S2O5N6C24H25 (1)
Stoich.:	A2B5C6D24E25 (1)
Weight, g/mol:	540.259737
ΔH_f, kcal/mol:	-74.73
Dipole, Da:	3.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.866909
Charge, e:	0

Chem-info

IUPAC name:

(5-hydroxy-2-methylpiperidin-2-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

Drug info:

PubChemData

Smile

C1C[N+]2=C(C(C(=O)N(C2=O)CCCNC(=O)CSC3=NC=NC4=C3C=CN4)C5=CC=CC=C5)S(=O)(=O)C1

DOS

IR

Vibrations