Geometry & MOs

Info

ID:

424609

PubChem CID:

135123320

Reduced:

SN4O5C32H40 (1)

Stoich.:

AB4C5D32E40 (1)

Weight, g/mol:

614.217461

ΔHf, kcal/mol:

-125.19

Dipole, Da:

7.87

IP(EA), eV:

 -8.32(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations