Geometry & MOs

Info

ID:	440837
PubChem CID:	135231773
Reduced:	ON2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	456.196154
ΔH_f, kcal/mol:	-42.35
Dipole, Da:	4.8
IP(EA), eV:	-8.6(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5E)-5-but-3-yn-2-ylidene-9-methoxy-6-[(E)-pent-1-enyl]-4H-triazolo[5,1-d][1,5]benzodiazepin-3-yl]-(4-fluorophenyl)methanone

Drug info:

PubChemData

Smile

CCC(=O)C1=CC2=C(C=C1)NC=C2CC[C@@H]3CC(=O)N(C(=N3)N)C

DOS

IR

Vibrations