Geometry & MOs

Info

ID:	145186
PubChem CID:	53475123
Reduced:	N12O15C88H138 (1)
Stoich.:	A12B15C88D138 (1)
Weight, g/mol:	182.13068
ΔH_f, kcal/mol:	-615.78
Dipole, Da:	8.26
IP(EA), eV:	-8.49(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienoic acid

Drug info:

Smile

CC[C@H](C)[C@@H](CN1C=C(N=N1)COCC(=O)O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5[C@H](C)CCC(=O)OCC6=CN(N=N6)C[C@H]([C@@H](C)CC)NC(=O)C(C)(C)N(CC7=CC=C(C=C7)OC)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C)C)NC(=O)C(C)(C)N(CC8=CC=C(C=C8)OC)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations