Geometry & MOs

Info

ID:

424851

PubChem CID:

135124194

Reduced:

SN5O8C37H45 (1)

Stoich.:

AB5C8D37E45 (1)

Weight, g/mol:

603.332174

ΔHf, kcal/mol:

-253.08

Dipole, Da:

1.81

IP(EA), eV:

 -9.2(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations