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Chemical ID: 4911966
Chemical ID:
4911966
Name [?]:
None
SMILES [?]:
Cn1ccc2c1ccc3c2OS(=O)(=O)C=C3N4CCOCC4
InChi [?]:
InChI=1/C15H16N2O4S/c1-16-5-4-12-13(16)3-2-11-14(17-6-8-20-9-7-17)10-22(18,19)21-15(11)12/h2-5,10H,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,7,4,3,18,22,19,21,15,9,5,6,16,10,2,17,13,14,20,11,12/E:(6,7)(8,9)(18,19)/CRV:22.6/rA:22nCNCCCCCCCCOSOOCCNCCOCC/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s10;s11;d12;d12;s12;s9d15;s16;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68137 |
Area: | 471.861 |
Solvation: | -4.11516 |
Coulombic: | -26.8542 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 320.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.15 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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