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SARS-CoV-IN-1

CAT: 0607-BA2160-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2160-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
888958-25-6
Form
A solid
Molecular Formula
C23H16ClFeN3O
Molecular Weight
441.69
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CID 176447128
CAS Number888958-25-6
PubChem CID176447128
Molecular FormulaC23H16ClFeN3O
Molecular Weight441.7
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity585
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCC3=C=[C-][C]=C3CNCCO.[C-]1=C=C=C=[C]1.[Fe+2]
InChI
InChI=1S/C18H16ClN3O.C5.Fe/c19-15-4-5-16-17(6-7-21-18(16)10-15)22-12-14-3-1-2-13(14)11-20-8-9-23;1-2-4-5-3-1;/h4-7,10,20,23H,8-9,11-12H2,(H,21,22);;/q2*-1;+2
InChIKey
ZVVGNVILKOFPMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 176447128
CAS: 888958-25-6
CID: 176447128
Formula: C23H16ClFeN3O
MW: 441.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass441.033125
Monoisotopic Mass441.033125
Topological Polar Surface Area57.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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