Geometry & MOs

Info

ID:	381146
PubChem CID:	134971797
Reduced:	S2N4O6C31H34 (1)
Stoich.:	A2B4C6D31E34 (1)
Weight, g/mol:	299.169274
ΔH_f, kcal/mol:	-175.53
Dipole, Da:	2.67
IP(EA), eV:	-9.31(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,6S,7R)-5,6-dimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-7-phenyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-3-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

C[C@H](C1=C(C=CC(=N1)C2=NC(=CS2)C3=NC(=CS3)C(=O)OC(C)(C)C)C(=O)OCC4=CC=CC=C4)NC(=O)OC(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](C1=C(C=CC(=N1)C2=NC(=CS2)C3=NC(=CS3)C(=O)OC(C)(C)C)C(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):