Geometry & MOs

Info

ID:	415219
PubChem CID:	135088211
Reduced:	ClSN7O7C36H44 (1)
Stoich.:	ABC7D7E36F44 (1)
Weight, g/mol:	407.148121
ΔH_f, kcal/mol:	-219.54
Dipole, Da:	5.04
IP(EA), eV:	-9.01(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic 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

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C)C)C(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

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C)C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):