Geometry & MOs

Info

ID:	417677
PubChem CID:	135102480
Reduced:	N6O6C39H44 (1)
Stoich.:	A6B6C39D44 (1)
Weight, g/mol:	369.187484
ΔH_f, kcal/mol:	-173.24
Dipole, Da:	7.26
IP(EA), eV:	-8.39(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylmethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)benzamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N1)O)CC3=CNC4=CC=CC=C43)C(=O)C[C@H](C)C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations