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Chemical ID: 3869296
Chemical ID:
3869296
Name [?]:
2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILES [?]:
COc1ccc(cc1)c2nnc(s2)NC(=O)c3ccccc3C(=O)O
InChi [?]:
InChI=1/C17H13N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,5,7,4,8,6,3,17,22,15,9,23,12,14,10,11,16,24,25,2,13/E:(6,7)(8,9)(22,23)/rA:25nCOCCCCCCCNNCSNCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36763 |
Area: | 551.645 |
Solvation: | -5.4235 |
Coulombic: | -60.0235 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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