Geometry & MOs

Info

ID:

227797

PubChem CID:

87562511

Reduced:

BrF2N3O4H12C14 (1)

Stoich.:

AB2C3D4E12F14 (1)

Weight, g/mol:

649.3947

ΔHf, kcal/mol:

-114.03

Dipole, Da:

3.76

IP(EA), eV:

 -10.02(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R)-3-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-oxopropyl]sulfanyl-2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

Drug info:

PubChemData

Smile

CN(C(=O)C1=NN=C(C(C1=O)OC)C2=CC(=C(C=C2F)Br)F)OC

DOS

IR

Vibrations