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Real thiol

CAT: 0926-FRD79690-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FRD79690-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2280796-90-7
Smiles
C1CN (C1) C2=CC3=C (C=C2) C=C (C (=O) O3) C=C (C#N) C (=O) N (CC (=O) O) CC (=O) O
Molecular Formula
C20H17N3O7
Molecular Weight
411.4 g/mol
Controlled
No

Chemical Information

Real Thiol
CAS Number2280796-90-7
PubChem CID130289569
IUPAC Name2-[[(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyanoprop-2-enoyl]-(carboxymethyl)amino]acetic acid
Molecular FormulaC20H17N3O7
Molecular Weight411.4
XLogP1.2
Topological Polar Surface Area148
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity849
SMILES
C1CN(C1)C2=CC3=C(C=C2)C=C(C(=O)O3)/C=C(\C#N)/C(=O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H17N3O7/c21-9-14(19(28)23(10-17(24)25)11-18(26)27)7-13-6-12-2-3-15(22-4-1-5-22)8-16(12)30-20(13)29/h2-3,6-8H,1,4-5,10-11H2,(H,24,25)(H,26,27)/b14-7+
InChIKey
VNKDTNMOOIIYSL-VGOFMYFVSA-N
Chemical Structure
2D Structure
2D structure of Real Thiol
CAS: 2280796-90-7
CID: 130289569
Formula: C20H17N3O7
MW: 411.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.4
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass411.10664989
Monoisotopic Mass411.10664989
Topological Polar Surface Area148 Ų
Heavy Atom Count30
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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