Geometry & MOs

Info

ID:	443255
PubChem CID:	135258291
Reduced:	ISN5O5C54H66 (1)
Stoich.:	ABC5D5E54F66 (1)
Weight, g/mol:	150.079313
ΔH_f, kcal/mol:	-109.99
Dipole, Da:	4.2
IP(EA), eV:	-8.52(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-but-3-ynyldiazirin-3-yl)propanal

Drug info:

PubChemData

Smile

CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)CCCCCCCC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)NCC4=CC=C(C=C4)C5=C(N=CS5)I)O)C(C)(C)C)/C6=CC=CC=C6

DOS

IR

Vibrations