Geometry & MOs

Info

ID:

426276

PubChem CID:

135143080

Reduced:

ClN6C13H15 (1)

Stoich.:

AB6C13D15 (1)

Weight, g/mol:

630.306219

ΔHf, kcal/mol:

129.24

Dipole, Da:

3.2

IP(EA), eV:

 -7.8(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-amino-4-(ethylamino)-2-methylphenyl]-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]thiophen-2-yl]propanamide

Drug info:

PubChemData

Smile

CC1=C2C(=CN(NC=C1)C)N=C(N2C)C3=C(C=NN3)Cl

DOS

IR

Vibrations