Geometry & MOs

Info

ID:

424852

PubChem CID:

135124204

Reduced:

O2N7C36H41 (1)

Stoich.:

A2B7C36D41 (1)

Weight, g/mol:

613.19706

ΔHf, kcal/mol:

50.1

Dipole, Da:

3.31

IP(EA), eV:

 -9.12(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 1-[3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CCC1CN(CC2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)NC6=CN=CC=C6)C

DOS

IR

Vibrations