Geometry & MOs

Info

ID:	44397
PubChem CID:	10503364
Reduced:	O5C27H38 (1)
Stoich.:	A5B27C38 (1)
Weight, g/mol:	442.294391
ΔH_f, kcal/mol:	-217.13
Dipole, Da:	3.35
IP(EA), eV:	-9.56(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-butyl-7-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]heptanoate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(C[C@@H]7[C@H](C6)O7)C)C)C)OC1

DOS

IR

Vibrations