Chemical ID: 7975065

c1ccc2c(c1)nc(o2)SCc3cc(cc4c3OCOC4)C(=O)O
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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