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NAS-181

CAT: 0013-GTR19186011-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186011-03Size:100 mg
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Description
NAS-181
CAS Number
205242-62-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
CS (O) (=O) =O.C (Oc1cccc2C=C (CN3CCOCC3) COc12) [C@H]1CNCCO1
Molecular Formula
C20H30N2O7S
Molecular Weight
442.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nas-181
CAS Number205242-62-2
PubChem CID9955014
IUPAC Namemethanesulfonic acid;(2R)-2-[[3-(morpholin-4-ylmethyl)-2H-chromen-8-yl]oxymethyl]morpholine
Molecular FormulaC20H30N2O7S
Molecular Weight442.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity545
SMILES
CS(=O)(=O)O.C1CO[C@H](CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4
InChI
InChI=1S/C19H26N2O4.CH4O3S/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17;1-5(2,3)4/h1-3,10,17,20H,4-9,11-14H2;1H3,(H,2,3,4)/t17-;/m1./s1
InChIKey
JDFGAOJLDPTWBF-UNTBIKODSA-N
Chemical Structure
2D Structure
2D structure of Nas-181
CAS: 205242-62-2
CID: 9955014
Formula: C20H30N2O7S
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass442.17737247
Monoisotopic Mass442.17737247
Topological Polar Surface Area115 Ų
Heavy Atom Count30
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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