Geometry & MOs

Info

ID:

424907

PubChem CID:

135124391

Reduced:

SN5O6C34H43 (1)

Stoich.:

AB5C6D34E43 (1)

Weight, g/mol:

738.331188

ΔHf, kcal/mol:

-176.62

Dipole, Da:

4.28

IP(EA), eV:

 -8.37(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]-N,N-dimethylpyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1CN(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)NC(=O)CC(=O)O)C

DOS

IR

Vibrations