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A 53693

CAT: 0013-GTR19198436-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198436-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A 53693
CAS Number
115103-48-5
Smiles
OC1=C2C (C3C (CC2) CN (C) C3) =CC=C1O
Molecular Formula
C13H17NO2
Molecular Weight
219.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 53693
CAS Number115103-48-5
PubChem CID3082713
IUPAC Name2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole-6,7-diol
Molecular FormulaC13H17NO2
Molecular Weight219.28
XLogP1.7
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity271
SMILES
CN1CC2CCC3=C(C2C1)C=CC(=C3O)O
InChI
InChI=1S/C13H17NO2/c1-14-6-8-2-3-10-9(11(8)7-14)4-5-12(15)13(10)16/h4-5,8,11,15-16H,2-3,6-7H2,1H3
InChIKey
GADBWSAMUVMXIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 53693
CAS: 115103-48-5
CID: 3082713
Formula: C13H17NO2
MW: 219.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.28
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass219.125928785
Monoisotopic Mass219.125928785
Topological Polar Surface Area43.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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CatalogName
HY-116222A 53693

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