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Chemical ID: 5111320

Chemical ID:

5111320

Name [?]:

4-(p-tolylsulfonyl)-4-azabicyclo[5.4.0]undeca-5,8,10,12-tetraene

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C=C2

InChi [?]:

InChI=1/C17H17NO2S/c1-14-6-8-17(9-7-14)21(19,20)18-12-10-15-4-2-3-5-16(15)11-13-18/h2-10,12H,11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,15,3,7,4,6,20,13,21,12,2,19,14,5,11,9,10,8/E:(6,7)(8,9)(19,20)/CRV:21.6/rA:21cCCCCCCCSOONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s11d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.2611
Area:	464.445
Solvation:	-2.35002
Coulombic:	-9.01938

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	299.388
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.14
LogP (Chemaxon):	3.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value