Geometry & MOs

Info

ID:	425977
PubChem CID:	135134090
Reduced:	SF2N6O13C51H70 (1)
Stoich.:	AB2C6D13E51F70 (1)
Weight, g/mol:	429.231537
ΔH_f, kcal/mol:	-630.36
Dipole, Da:	11.55
IP(EA), eV:	-8.67(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

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

CC1CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCSCC(=O)N(CC[C@@H](C(=O)O)N)[C@@H](C2=CC(=CN2CC3=CC=CC=C3)C4=C(C=CC(=C4)F)F)C(C)(C)C)C(=O)O

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

CC1CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCSCC(=O)N(CC[C@@H](C(=O)O)N)[C@@H](C2=CC(=CN2CC3=CC=CC=C3)C4=C(C=CC(=C4)F)F)C(C)(C)C)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):