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Chemical ID: 7975065
Chemical ID:
7975065
Name [?]:
7-(benzooxazol-2-ylsulfanylmethyl)-3,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-9-carboxylic acid
SMILES [?]:
c1ccc2c(c1)nc(o2)SCc3cc(cc4c3OCOC4)C(=O)O
InChi [?]:
InChI=1/C17H13NO5S/c19-16(20)10-5-11-7-21-9-22-15(11)12(6-10)8-24-17-18-13-3-1-2-4-14(13)23-17/h1-6H,7-9H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,13,21,11,19,14,16,12,5,4,17,22,8,7,23,24,20,18,9,10/E:(19,20)/rA:24nCCCCCCNCOSCCCCCCCOCOCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s14;d22;s22;/rC:-.0166,1.3735,.0096;1.1696,2.0911,.0021;2.3841,1.4352,-.0134;2.4211,.0505,-.0212;1.2232,-.6797,-.0132;.0021,-.0041,.002;1.5687,-1.9961,-.0232;2.8749,-2.0872,-.0364;3.423,-.8588,-.0355;3.7818,-3.5977,-.0528;5.4718,-2.9496,-.066;6.4495,-4.0963,-.0813;6.9004,-4.6263,1.1051;7.8077,-5.6895,1.0934;8.2509,-6.2064,-.1269;7.7941,-5.6689,-1.3107;6.8873,-4.6175,-1.2978;6.4187,-4.0727,-2.4463;7.3393,-4.3566,-3.4937;7.4468,-5.7705,-3.6746;8.286,-6.2403,-2.6178;8.295,-6.2623,2.362;9.0836,-7.1865,2.348;7.8656,-5.7607,3.5366;
Chemical Details
Atom Count
Formula: | C17H13NO5S |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56495 |
Area: | 531.934 |
Solvation: | -4.73339 |
Coulombic: | -59.3663 |
Bond Count [?]
All: | 40 |
Single: | 32 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.57 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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