Geometry & MOs

Info

ID:	424942
PubChem CID:	135124517
Reduced:	NO2C14H15 (2)
Stoich.:	AB2C14D15 (2)
Weight, g/mol:	606.287592
ΔH_f, kcal/mol:	-84.55
Dipole, Da:	6.08
IP(EA), eV:	-8.69(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(4-methyl-1-propylbenzotriazol-5-yl)propanoic acid

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

CC1=C(C=C(C=C1)[C@@H](CC(=O)O)C2=C(C3=C(C=C2)N(N=C3)C)C)COCC4=CC=C(C=C4)OC

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

CC1=C(C=C(C=C1)[C@@H](CC(=O)O)C2=C(C3=C(C=C2)N(N=C3)C)C)COCC4=CC=C(C=C4)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):