Geometry & MOs

Info

ID:	417937
PubChem CID:	135103106
Reduced:	S2O6N7C35H45 (1)
Stoich.:	A2B6C7D35E45 (1)
Weight, g/mol:	385.200156
ΔH_f, kcal/mol:	-109.11
Dipole, Da:	8.93
IP(EA), eV:	-9.02(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide

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

CCC1=CC(=CS1)C(=O)N2CCN(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C3=CSC(=N3)[C@@H](NC(=O)C2)CC4=CC=CC=C4)C)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

CCC1=CC(=CS1)C(=O)N2CCN(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C3=CSC(=N3)[C@@H](NC(=O)C2)CC4=CC=CC=C4)C)C(C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):