Geometry & MOs

Info

ID:	398942
PubChem CID:	135036481
Reduced:	BN2O5C26H31 (1)
Stoich.:	AB2C5D26E31 (1)
Weight, g/mol:	405.113171
ΔH_f, kcal/mol:	-248.92
Dipole, Da:	2.72
IP(EA), eV:	-8.2(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5S)-4-(4-chlorophenyl)-3-(2-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

Drug info:

PubChemData

Smile

B(O)(O)O/C(=C/[C@@H](C=C(C)C)C1=C(C2=CC=CC=C2N1)CCNC(=O)OCC3=CC=CC=C3)/C

DOS

IR

Vibrations