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Chemical ID: 3990650
Chemical ID:
3990650
Name [?]:
2-[2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
InChi [?]:
InChI=1/C18H19NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14-4-2-3-5-16(14)17(19)12-18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,3,7,4,6,13,12,21,2,14,5,19,20,22,11,23,24,9,10,8/E:(6,7)(8,9)(20,21)(22,23)/CRV:24.6/rA:24cCCCCCCCSOONCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;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: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.07312 |
Area: | 499.281 |
Solvation: | -3.40892 |
Coulombic: | -34.7949 |
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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