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Chemical ID: 6731784
Chemical ID:
6731784
Name [?]:
2-benzothiazol-2-ylterephthalate
SMILES [?]:
c1ccc2c(c1)nc(s2)c3cc(ccc3C(=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C15H9NO4S/c17-14(18)8-5-6-9(15(19)20)10(7-8)13-16-11-3-1-2-4-12(11)21-13/h1-7H,(H,17,18)(H,19,20)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,14,11,12,15,10,5,4,8,19,16,7,20,21,17,18,9/E:(17,18)(19,20)/rA:21nCCCCCCNCSCCCCCCCOO-COO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;s12;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H7NO4S-2 |
All Atoms: | 28 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -95.0493 |
Area: | 464.239 |
Solvation: | -106.655 |
Coulombic: | 17.2597 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.74 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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