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LDHA/PDKs-IN-1

CAT: 0013-GTR19187217-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187217-01Size:25 mg
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Description
LDHA/PDKs-IN-1
CAS Number
2490699-40-4
Field of Research
Metabolism Research, Signal Transduction
Smiles
O (CCN1CCN (C (=O) C2=CC=C (F) C=C2) CC1) C=3C (=O) C=COC3C
Molecular Formula
C19H21FN2O4
Molecular Weight
360.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

LDHA/PDKs-IN-1
CAS Number2490699-40-4
PubChem CID162648711
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
Molecular FormulaC19H21FN2O4
Molecular Weight360.4
XLogP1.7
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity588
SMILES
CC1=C(C(=O)C=CO1)OCCN2CCN(CC2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H21FN2O4/c1-14-18(17(23)6-12-25-14)26-13-11-21-7-9-22(10-8-21)19(24)15-2-4-16(20)5-3-15/h2-6,12H,7-11,13H2,1H3
InChIKey
AHYWOCBRZPCRAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LDHA/PDKs-IN-1
CAS: 2490699-40-4
CID: 162648711
Formula: C19H21FN2O4
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass360.14853532
Monoisotopic Mass360.14853532
Topological Polar Surface Area59.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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