Geometry & MOs

Info

ID:	230924
PubChem CID:	87572255
Reduced:	FO6N10C49H63 (1)
Stoich.:	AB6C10D49E63 (1)
Weight, g/mol:	512.150524
ΔH_f, kcal/mol:	-243.12
Dipole, Da:	8.07
IP(EA), eV:	-8.08(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCN(CC)C1=C(C=C(C=C1)N2[C@H](CC[C@@H]2C3=CC4=C(C=C3)N=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)O)F

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCN(CC)C1=C(C=C(C=C1)N2[C@H](CC[C@@H]2C3=CC4=C(C=C3)N=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)O)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCN(CC)C1=C(C=C(C=C1)N2[C@H](CC[C@@H]2C3=CC4=C(C=C3)N=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)O)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):