Geometry & MOs

Info

ID:	234123
PubChem CID:	92297779
Reduced:	ClON6C31H33 (1)
Stoich.:	ABC6D31E33 (1)
Weight, g/mol:	539.244501
ΔH_f, kcal/mol:	72.38
Dipole, Da:	4.39
IP(EA), eV:	-9.2(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

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=C2C(=CC=C1)C=C(C(=O)N2)[C@H](C3=NN=NN3C(C)(C)C)N(CCC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

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=C2C(=CC=C1)C=C(C(=O)N2)[C@H](C3=NN=NN3C(C)(C)C)N(CCC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):