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Chemical ID: 5161287
Chemical ID:
5161287
Name [?]:
1-(1-cyclohepta-1,3,6-trienylsulfonyl)-5-phenyl-pyrazole
SMILES [?]:
c1ccc(cc1)c2ccnn2S(=O)(=O)C3=CC=CCC=C3
InChi [?]:
InChI=1/C16H14N2O2S/c19-21(20,15-10-6-1-2-7-11-15)18-16(12-13-17-18)14-8-4-3-5-9-14/h1,3-13H,2H2
InChi Info:
AuxInfo=1/0/N:18,19,1,2,6,17,20,3,5,16,21,8,9,4,15,7,10,11,13,14,12/E:(4,5)(8,9)(19,20)/CRV:21.6/rA:21nCCCCCCCCCNNSOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;d12;s12;d15;s16;d17;s18;s19;s15d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61641 |
Area: | 448.836 |
Solvation: | -2.60448 |
Coulombic: | -9.92802 |
Bond Count [?]
All: | 23 |
Single: | 13 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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