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Chemical ID: 7062938
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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