Geometry & MOs

Info

ID:	424639
PubChem CID:	135123454
Reduced:	SN4O7C33H38 (1)
Stoich.:	AB4C7D33E38 (1)
Weight, g/mol:	220.121178
ΔH_f, kcal/mol:	-189.85
Dipole, Da:	3.94
IP(EA), eV:	-9.38(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-6-ethyl-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylic acid

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN(CC3=CC(=CC=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4)C(C)(C)C(=O)OC

DOS

IR

Vibrations