Geometry & MOs

Info

ID:

424703

PubChem CID:

135123667

Reduced:

SO5N7C34H43 (1)

Stoich.:

AB5C7D34E43 (1)

Weight, g/mol:

663.320289

ΔHf, kcal/mol:

-111.39

Dipole, Da:

9.96

IP(EA), eV:

 -9.19(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(dimethylamino)-3-oxopropyl]-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(CC(=O)NCCC(=O)N(C)C)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations