Geometry & MOs

Info

ID:	37716
PubChem CID:	8023517
Reduced:	O2S2N5H17C19 (1)
Stoich.:	A2B2C5D17E19 (1)
Weight, g/mol:	385.157246
ΔH_f, kcal/mol:	42.04
Dipole, Da:	8.32
IP(EA), eV:	-8.81(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)SC3=NN=C(S3)NC4=CC(=CC=C4)OC

DOS

IR

Vibrations