Geometry & MOs

Info

ID:	313096
PubChem CID:	126611868
Reduced:	O11N21C45H91 (1)
Stoich.:	A11B21C45D91 (1)
Weight, g/mol:	168.126263
ΔH_f, kcal/mol:	-464.42
Dipole, Da:	10.71
IP(EA), eV:	-8.86(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-methyl-2-[(2Z)-penta-2,4-dien-2-yl]oxyprop-1-ene-1,3-diamine

Drug info:

Smile

C[C@@H](C(=O)CN[C@@H](CCCNC(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(N)N)NN[C@@H](CC(C)C)C(=O)C(=O)CNC(=O)CNNCC(=O)NCC(=O)NCC(=O)N)NC

DOS

IR

Vibrations