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Chemical ID: 4121521
Chemical ID:
4121521
Name [?]:
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid
SMILES [?]:
CC1(Cc2ccccc2C(=N1)CSc3ccccc3C(=O)O)C
InChi [?]:
InChI=1/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,6,7,17,16,5,8,18,15,3,12,4,9,19,10,14,20,2,11,21,22,13/E:(1,2)(21,22)/rA:23nCCCCCCCCCCNCSCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72997 |
Area: | 520.125 |
Solvation: | -3.27315 |
Coulombic: | -34.8963 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.13 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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