Geometry & MOs

Info

ID:	80211
PubChem CID:	49833540
Reduced:	BN2O7C23H30 (1)
Stoich.:	AB2C7D23E30 (1)
Weight, g/mol:	492.1452
ΔH_f, kcal/mol:	-319.7
Dipole, Da:	4.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.137688
Charge, e:	0

Chem-info

IUPAC name:

phenyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

Drug info:

PubChemData

Smile

B([C@H](CC1=C(C(=CC=C1)C(=O)O)O)NC(=O)CC2=CC=C(C=C2)C[N+]3(CCOCC3)C)(O)O

DOS

IR

Vibrations