Geometry & MOs

Info

ID:

439582

PubChem CID:

135229358

Reduced:

O6N14C45H58 (1)

Stoich.:

A6B14C45D58 (1)

Weight, g/mol:

399.082367

ΔHf, kcal/mol:

-49.24

Dipole, Da:

13.2

IP(EA), eV:

 -7.93(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Drug info:

PubChemData

Smile

CCC1=CN=C2N1C(=O)N(C=C2NC3=CN(N=C3OC)C)C4CCC(C4)N(C)C(=O)/C=C/CC(C)C5=CN=C6N5C(=O)N(C=C6NC7=CN(N=C7OC)C)C8CCC(C8)N(C)C(=O)C=C

DOS

IR

Vibrations