Geometry & MOs

Info

ID:	191070
PubChem CID:	78101604
Reduced:	O7N9C31H41 (2)
Stoich.:	A7B9C31D41 (2)
Weight, g/mol:	267.012077
ΔH_f, kcal/mol:	-526.39
Dipole, Da:	7.16
IP(EA), eV:	-8.41(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4-chlorophenyl)methyl]-3-thiocyanatoprop-2-enoate

Drug info:

Smile

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

DOS

IR

Vibrations