Geometry & MOs

Info

ID:	425075
PubChem CID:	135125054
Reduced:	O4N5C30H41 (1)
Stoich.:	A4B5C30D41 (1)
Weight, g/mol:	445.08203
ΔH_f, kcal/mol:	-138.46
Dipole, Da:	5.75
IP(EA), eV:	-8.79(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)C(CN2CCN(CC2)C(=O)OC(C)(C)C)C3CC3)NC4=NC=C5COC(=O)N(C5=C4)C

DOS

IR

Vibrations