Geometry & MOs

Info

ID:	81431
PubChem CID:	49854717
Reduced:	OSN10C21H28 (1)
Stoich.:	ABC10D21E28 (1)
Weight, g/mol:	494.232477
ΔH_f, kcal/mol:	66.69
Dipole, Da:	7.07
IP(EA), eV:	-8.53(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-ethylurea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C

DOS

IR

Vibrations