Chemical ID: 6731784

c1ccc2c(c1)nc(s2)c3cc(ccc3C(=O)[O-])C(=O)[O-]
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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