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Chemical ID: 4516037
Chemical ID:
4516037
Name [?]:
2-(4-acetoxyphenyl)benzothiazole-6-carboxylic acid
SMILES [?]:
CC(=O)Oc1ccc(cc1)c2nc3ccc(cc3s2)C(=O)O
InChi [?]:
InChI=1/C16H11NO4S/c1-9(18)21-12-5-2-10(3-6-12)15-17-13-7-4-11(16(19)20)8-14(13)22-15/h2-8H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,7,9,15,6,10,14,17,2,8,16,5,13,18,11,20,12,3,21,22,4,19/E:(2,3)(5,6)(19,20)/rA:22nCCOOCCCCCCCNCCCCCCSCOO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6506 |
Area: | 510.047 |
Solvation: | -3.10058 |
Coulombic: | -51.4735 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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