Geometry & MOs

Info

ID:

326752

PubChem CID:

126688134

Reduced:

SN5O6C15H15 (1)

Stoich.:

AB5C6D15E15 (1)

Weight, g/mol:

622.231552

ΔHf, kcal/mol:

-61.88

Dipole, Da:

3.11

IP(EA), eV:

 -9.74(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (NE)-N-[amino-[3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamate

Drug info:

PubChemData

Smile

C1CC1C#CC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@]5([C@@H](C5OS(=O)(=O)N)O4)O)O

DOS

IR

Vibrations