Chemical ID: 4516037

CC(=O)Oc1ccc(cc1)c2nc3ccc(cc3s2)C(=O)O
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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