Geometry & MOs

Info

ID:	445926
PubChem CID:	135269947
Reduced:	OS2N5C23H33 (1)
Stoich.:	AB2C5D23E33 (1)
Weight, g/mol:	449.253923
ΔH_f, kcal/mol:	34.82
Dipole, Da:	3.63
IP(EA), eV:	-8.31(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-amino-5-[(cyclohepta-1,3,6-trien-1-ylmethylamino)-(methylamino)methyl]-1-methyl-2H-pyrazin-3-yl]-N-(2-nitrosoethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=NNC(O2)/C(=C(\N)/N(C)CCC3=CC=C(C=C3)SC(C)C)/N(C)C

DOS

IR

Vibrations