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D 15413

CAT: 0013-GTR19200424-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200424-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
D 15413
CAS Number
83364-03-8
Field of Research
Metabolism Research
Smiles
C (C) N1C (=CC=2C1=CC (O) =CC2Cl) C3=C (Cl) C=C (O) C=C3Cl
Molecular Formula
C16H12Cl3NO2
Molecular Weight
356.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

D 15413

structure given in first source

CAS Number83364-03-8
PubChem CID54995
IUPAC Name4-chloro-2-(2,6-dichloro-4-hydroxyphenyl)-1-ethylindol-6-ol
Molecular FormulaC16H12Cl3NO2
Molecular Weight356.6
XLogP5.1
Topological Polar Surface Area45.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity388
SMILES
CCN1C(=CC2=C1C=C(C=C2Cl)O)C3=C(C=C(C=C3Cl)O)Cl
InChI
InChI=1S/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3
InChIKey
ZATDYQOGSPTLBG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of D 15413
CAS: 83364-03-8
CID: 54995
Formula: C16H12Cl3NO2
MW: 356.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass354.993362
Monoisotopic Mass354.993362
Topological Polar Surface Area45.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity388
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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