Geometry & MOs

Info

ID:	312058
PubChem CID:	126602171
Reduced:	NO3C7H10 (2)
Stoich.:	AB3C7D10 (2)
Weight, g/mol:	805.383283
ΔH_f, kcal/mol:	-242.95
Dipole, Da:	5.96
IP(EA), eV:	-9.6(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-[4-[4-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propanoyl]piperazin-1-yl]phenyl]ethyl]carbamic acid

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

CC(C)(C)OC(=O)NCCOC1=NC=C(C=C1)OCC(=O)O

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

CC(C)(C)OC(=O)NCCOC1=NC=C(C=C1)OCC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):