Geometry & MOs

Info

ID:	311942
PubChem CID:	126599423
Reduced:	O5N7C33H43 (1)
Stoich.:	A5B7C33D43 (1)
Weight, g/mol:	517.280138
ΔH_f, kcal/mol:	-165.51
Dipole, Da:	7.71
IP(EA), eV:	-8.81(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-propyl-N-[[5-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]carbamate

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

CCCN(CC1=NC=C(N1)C2=NC=C(O2)C3=CC=CC(=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)OC(C)(C)C)C(=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

CCCN(CC1=NC=C(N1)C2=NC=C(O2)C3=CC=CC(=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):