Geometry & MOs

Info

ID:	445354
PubChem CID:	135266413
Reduced:	FS3N5C43H50 (1)
Stoich.:	AB3C5D43E50 (1)
Weight, g/mol:	482.24819
ΔH_f, kcal/mol:	97.12
Dipole, Da:	5.27
IP(EA), eV:	-7.93(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[4-(1H-azepin-4-yl)piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrol-3-yl]ethenol

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

CC1=C(N(C(=C1C2=CC(=CC=C2)N3CCN(CC3)C4=CC=C(C=C4)NSC5CC[C@](C(=C5)S)(C)NSC6=CC=CC=C6)/C(=C/C=C)/C=C\CF)C)C

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

CC1=C(N(C(=C1C2=CC(=CC=C2)N3CCN(CC3)C4=CC=C(C=C4)NSC5CC[C@](C(=C5)S)(C)NSC6=CC=CC=C6)/C(=C/C=C)/C=C\CF)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):