Geometry & MOs

Info

ID:

424684

PubChem CID:

135123603

Reduced:

SO6N8C39H50 (1)

Stoich.:

AB6C8D39E50 (1)

Weight, g/mol:

583.363474

ΔHf, kcal/mol:

-109.1

Dipole, Da:

4.52

IP(EA), eV:

 -8.7(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-N-[2-(methylamino)ethyl]propanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations