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Chemical ID: 4921591
Chemical ID:
4921591
Name [?]:
1-(4a,8a-dihydroquinoxalin-2-yl)-N-benzyl-methanesulfonamide
SMILES [?]:
c1ccc(cc1)CNS(=O)(=O)CC2=NC3C=CC=CC3N=C2
InChi [?]:
InChI=1/C16H17N3O2S/c20-22(21,18-10-13-6-2-1-3-7-13)12-14-11-17-15-8-4-5-9-16(15)19-14/h1-9,11,15-16,18H,10,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,17,3,5,19,16,7,22,12,4,13,20,15,21,8,14,10,11,9/E:(2,3)(6,7)(20,21)/CRV:22.6/rA:22cCCCCCCCNSOOCCNCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;d9;s9;s12;d13;s14;s15;d16;s17;d18;s15s19;s20;s13d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.13547 |
Area: | 509.893 |
Solvation: | -4.61186 |
Coulombic: | -22.8316 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.54 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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