Geometry & MOs

Info

ID:

390980

PubChem CID:

135001972

Reduced:

SN5O9C35H47 (1)

Stoich.:

AB5C9D35E47 (1)

Weight, g/mol:

724.252012

ΔHf, kcal/mol:

-403.44

Dipole, Da:

3.53

IP(EA), eV:

 -8.74(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxybenzoic acid;methyl (Z)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)OC)NC(=O)[C@@H](CSCNC(=O)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

DOS

IR

Vibrations