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Isomer-GAT 107

CAT: 0127-BUP03420-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03420-01Size:5 mg
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CAS Number
1426240-47-2
Purity
=98%
Smiles
S(N)(=O)(=O)C=1C=C2[C@]3([C@@]([C@@H](NC2=CC1)C4=CC=C(Br)C=C4)(CC=C3)[H])[H]

Chemical Information

isomer-GAT 107
CAS Number1426240-47-2
PubChem CID7441887
IUPAC Name(3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.3
XLogP3.6
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity595
SMILES
C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m1/s1
InChIKey
YNCXHXYZTLIZTO-VKJFTORMSA-N
Chemical Structure
2D Structure
2D structure of isomer-GAT 107
CAS: 1426240-47-2
CID: 7441887
Formula: C18H17BrN2O2S
MW: 405.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.3
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass404.01941
Monoisotopic Mass404.01941
Topological Polar Surface Area80.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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