Geometry & MOs

Info

ID:	224782
PubChem CID:	85352679
Reduced:	ClS3O9N17C54H78 (1)
Stoich.:	AB3C9D17E54F78 (1)
Weight, g/mol:	172.14633
ΔH_f, kcal/mol:	-298.13
Dipole, Da:	12.5
IP(EA), eV:	-8.66(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methyloxan-2-yl)butan-1-ol

Drug info:

Smile

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(CC2=CC=CS2)C(=O)NC(CC3=CC=CC=C3)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC4=NC(=C(S4)Cl)C5=NC(=CS5)C(=O)NCCCNCCCCNCCCN)O

DOS

IR

Vibrations