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(E) -Doxepin-d3

CAT: 0926-DAA60734-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-DAA60734-04Size:50 mg
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CAS Number
3607-34-9
Smiles
CN (C) CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
Molecular Formula
C19H21NO
Molecular Weight
279.4 g/mol
Controlled
No

Chemical Information

Sinequan

See also: Doxepin (annotation moved to); Doxepin Hydrochloride (annotation moved to); (Z)-Doxepin (annotation moved to).

CAS Number3607-34-9
PubChem CID667477
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
Molecular FormulaC19H21NO
Molecular Weight279.4
XLogP4.3
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity363
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31
InChI
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKey
ODQWQRRAPPTVAG-GZTJUZNOSA-N
Chemical Structure
2D Structure
2D structure of Sinequan
CAS: 3607-34-9
CID: 667477
Formula: C19H21NO
MW: 279.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass279.162314293
Monoisotopic Mass279.162314293
Topological Polar Surface Area12.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity363
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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