Chemical ID: 7975070

Cc1ccc2c(c1)nc([nH]2)SCc3cc(cc4c3OCOC4)C(=O)O
Chemical ID:
7975070
Name [?]:
7-[(5-methyl-1H-benzoimidazol-2-yl)sulfanylmethyl]-3,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-9-carboxylic acid
SMILES [?]:
Cc1ccc2c(c1)nc([nH]2)SCc3cc(cc4c3OCOC4)C(=O)O
InChi [?]:
InChI=1/C18H16N2O4S/c1-10-2-3-14-15(4-10)20-18(19-14)25-8-13-6-11(17(21)22)5-12-7-23-9-24-16(12)13/h2-6H,7-9H2,1H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,16,14,22,12,20,2,15,17,13,5,6,18,23,9,10,8,24,25,21,19,11/E:(21,22)/rA:25nCCCCCCCNCNSCCCCCCCOCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s17s21;s15;d23;s23;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6857,-1.2059;.0243,-2.0652,-1.2299;.04,-2.776,-.0396;.0369,-2.0909,1.1865;.0228,-.6937,1.1936;.0546,-3.0288,2.1694;.0682,-4.2256,1.6355;.0599,-4.1256,.2729;.0938,-5.7376,2.5398;.0933,-5.0925,4.2309;.1143,-6.2408,5.2066;-1.0694,-6.7822,5.651;-1.0525,-7.847,6.5564;.1703,-8.3538,7.0043;1.3513,-7.805,6.5542;1.3333,-6.7521,5.6492;2.4791,-6.1961,5.187;3.5247,-6.4724,6.112;3.7177,-7.8849,6.2178;2.6612,-8.3656,7.0511;-2.3182,-8.4319,7.0366;-2.2997,-9.3574,7.8237;-3.4952,-7.94,6.6026;

Chemical Details

Atom Count
Formula:C18H16N2O4S
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.17448
Area:552.948
Solvation:-4.64921
Coulombic:-61.2833
Bond Count [?]
All:44
Single:36
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:356.397
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.12
LogP (Chemaxon):3.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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