Geometry & MOs

Info

ID:	214677
PubChem CID:	85083383
Reduced:	N4O9C28H36 (1)
Stoich.:	A4B9C28D36 (1)
Weight, g/mol:	572.217203
ΔH_f, kcal/mol:	-343.42
Dipole, Da:	13.28
IP(EA), eV:	-9.16(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-[4-[2-(3-aminoanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)COC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(C(=O)C4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)CN)O

DOS

IR

Vibrations