Chemical ID: 5161287

c1ccc(cc1)c2ccnn2S(=O)(=O)C3=CC=CCC=C3
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

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Descriptor Annotations

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