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Chemical ID: 7976843
Chemical ID:
7976843
Name [?]:
2-[2-[4-(1-naphthylmethoxy)phenyl]thiazol-4-yl]acetic acid
SMILES [?]:
c1ccc2c(c1)cccc2COc3ccc(cc3)c4nc(cs4)CC(=O)O
InChi [?]:
InChI=1/C22H17NO3S/c24-21(25)12-18-14-27-22(23-18)16-8-10-19(11-9-16)26-13-17-6-3-5-15-4-1-2-7-20(15)17/h1-11,14H,12-13H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,9,3,15,17,14,18,24,11,22,5,16,10,21,13,4,25,19,20,26,27,12,23/E:(8,9)(10,11)(24,25)/rA:27nCCCCCCCCCCCOCCCCCCCNCCSCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s20;d21;s19s22;s21;s24;d25;s25;/rC:-.0164,1.3567,.0095;1.1685,2.0906,.0021;2.3785,1.4679,-.0132;2.4378,.0637,-.0214;1.2328,-.6827,-.0134;.0021,-.0041,.002;1.292,-2.0865,-.021;2.5022,-2.7094,-.0359;3.6867,-1.9757,-.0433;3.6681,-.6146,-.0367;4.9604,.1606,-.0449;6.0618,-.7496,-.0593;7.1929,.0027,-.0661;7.103,1.3885,-.053;8.2484,2.1554,-.0599;9.4999,1.5373,-.08;9.5861,.144,-.0931;8.4362,-.6159,-.0804;10.7306,2.3559,-.0879;11.9985,1.969,-.1117;12.9777,2.8435,-.1159;12.6983,4.1733,-.0955;10.9104,4.1348,-.0758;14.4092,2.3734,-.1427;14.6492,1.4282,1.0063;13.75,1.1635,1.7686;15.8619,.8805,1.1827;
Chemical Details
Atom Count
Formula: | C22H17NO3S |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6185 |
Area: | 599.726 |
Solvation: | -4.3746 |
Coulombic: | -40.9987 |
Bond Count [?]
All: | 47 |
Single: | 36 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.441 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.77 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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