Geometry & MOs

Info

ID:

59648

PubChem CID:

24891479

Reduced:

SN3O5H29C31 (1)

Stoich.:

AB3C5D29E31 (1)

Weight, g/mol:

427.148511

ΔHf, kcal/mol:

-94.27

Dipole, Da:

2.53

IP(EA), eV:

 -7.9(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)prop-2-enamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C(=O)OCC2=C(C=CC3=C2C(=CC(N3)(C)C)C)C4=C(C=C(C=C4)OC(=O)C5=CN=CN=C5)OC

DOS

IR

Vibrations