Chemical ID: 7062938

Cc1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
Chemical ID:
7062938
Name [?]:
2-[2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILES [?]:
Cc1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
InChi [?]:
InChI=1/C18H19NO4S/c1-13-5-4-7-15(11-13)24(22,23)19-10-9-14-6-2-3-8-16(14)17(19)12-18(20)21/h2-8,11,17H,9-10,12H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,17,4,3,15,5,18,13,12,7,21,2,14,6,19,20,22,11,23,24,9,10,8/E:(20,21)(22,23)/CRV:24.6/rA:24cCCCCCCCSOONCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19NO4S
All Atoms:43
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.87565
Area:495.796
Solvation:-3.51925
Coulombic:-34.5873
Bond Count [?]
All:26
Single:17
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:345.414
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.75
LogP (Chemaxon):3.19

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