Geometry & MOs

Info

ID:

326777

PubChem CID:

126688188

Reduced:

FSN5O6H16C17 (1)

Stoich.:

ABC5D6E16F17 (1)

Weight, g/mol:

722.247595

ΔHf, kcal/mol:

-161.31

Dipole, Da:

4.56

IP(EA), eV:

 -9.59(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-acetyloxyethyl 3-[[amino-[3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@]5([C@@H](C5OS(=O)(=O)N)O4)O)O)F

DOS

IR

Vibrations