Geometry & MOs

Info

ID:	160576
PubChem CID:	57389108
Reduced:	F3N3O4C28H28 (1)
Stoich.:	A3B3C4D28E28 (1)
Weight, g/mol:	400.064841
ΔH_f, kcal/mol:	-275.67
Dipole, Da:	8.95
IP(EA), eV:	-9.42(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1COCCC1[C@H](C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)NC4=NC=C(C=C4)C(=O)NCCC(=O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1COCCC1[C@H](C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)NC4=NC=C(C=C4)C(=O)NCCC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):