Geometry & MOs

Info

ID:	47375
PubChem CID:	10532014
Reduced:	IN3O3C31H38 (1)
Stoich.:	AB3C3D31E38 (1)
Weight, g/mol:	628.178098
ΔH_f, kcal/mol:	36.36
Dipole, Da:	58.13
IP(EA), eV:	-5.28(-2.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

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[N+](C)(C)CCC1=CC2=C(C=C1)NC3=C2C[C@]4([C@H]5CC6=C7[C@]4([C@H]3OC7=C(C=C6)O)CCN5CC8CC8)O.[I-]

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[N+](C)(C)CCC1=CC2=C(C=C1)NC3=C2C[C@]4([C@H]5CC6=C7[C@]4([C@H]3OC7=C(C=C6)O)CCN5CC8CC8)O.[I-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):