Geometry & MOs

Info

ID:	305986
PubChem CID:	124998259
Reduced:	O2N5C23H31 (1)
Stoich.:	A2B5C23D31 (1)
Weight, g/mol:	349.146013
ΔH_f, kcal/mol:	-37.17
Dipole, Da:	4.93
IP(EA), eV:	-8.76(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-1-acetyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CN1CCC(CC1)(CC2=CC=CC=C2)C(=O)NC[C@@]3(CCN(C3)C4=NC=CN=C4)O

DOS

IR

Vibrations