Geometry & MOs

Info

ID:	161053
PubChem CID:	57390632
Reduced:	SO15N18C55H90 (1)
Stoich.:	AB15C18D55E90 (1)
Weight, g/mol:	214.110613
ΔH_f, kcal/mol:	-693.12
Dipole, Da:	14.02
IP(EA), eV:	-8.28(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-4-methyl-3-phenylpent-2-enamide

Drug info:

Smile

CC[C@H](C)C1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)C[C@@H](C(=O)N1)NC(=O)[C@H](CCSC)NC(=O)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)CCC(=O)N)CCC(=O)N)CC3=CN=CN3)CCCCN

DOS

IR

Vibrations