Geometry & MOs

Info

ID:

426196

PubChem CID:

135142364

Reduced:

S2O4N7C32H37 (1)

Stoich.:

A2B4C7D32E37 (1)

Weight, g/mol:

662.30574

ΔHf, kcal/mol:

-23.72

Dipole, Da:

5.56

IP(EA), eV:

 -8.59(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4=CSN=C4)C5=C(C6=C(C=C5)N(NN6)CC)C)C

DOS

IR

Vibrations