Geometry & MOs

Info

ID:

191037

PubChem CID:

78098121

Reduced:

O45C81H128 (1)

Stoich.:

A45B81C128 (1)

Weight, g/mol:

385.06372

ΔHf, kcal/mol:

-2046.06

Dipole, Da:

10.41

IP(EA), eV:

 -9.35(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O

DOS

IR

Vibrations