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ONO-AE3-208 100mg

CAT: 0628-A11516-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A11516-100Size:100 mg
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CAS Number
402473-54-5

Chemical Information

Ono-AE3-208
CAS Number402473-54-5
PubChem CID10111831
IUPAC Name4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
Molecular FormulaC24H21FN2O3
Molecular Weight404.4
XLogP4.4
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity660
SMILES
CC(C1=CC=C(C2=CC=CC=C21)F)C(=O)NC3=C(C=CC(=C3)C#N)CCCC(=O)O
InChI
InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
InChIKey
MTDIMKNAJUQTIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ono-AE3-208
CAS: 402473-54-5
CID: 10111831
Formula: C24H21FN2O3
MW: 404.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass404.15362070
Monoisotopic Mass404.15362070
Topological Polar Surface Area90.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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