Geometry & MOs

Info

ID:	314117
PubChem CID:	126620494
Reduced:	IPN6O18C51H86 (1)
Stoich.:	ABC6D18E51F86 (1)
Weight, g/mol:	284.04119
ΔH_f, kcal/mol:	-929.91
Dipole, Da:	10.06
IP(EA), eV:	-8.72(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-(4-bromo-2-methylphenyl)acetate

Drug info:

PubChemData

Smile

CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)I

DOS

IR

Vibrations