Geometry & MOs

Info

ID:

435794

PubChem CID:

135192435

Reduced:

ClSO2N8C28H29 (1)

Stoich.:

ABC2D8E28F29 (1)

Weight, g/mol:

663.192084

ΔHf, kcal/mol:

48.45

Dipole, Da:

3.72

IP(EA), eV:

 -8.14(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9R,14S)-14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)/C(=C/SN)/N

DOS

IR

Vibrations