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Chemical ID: 4379510
Chemical ID:
4379510
Name [?]:
5-chloro-2-(2-thienylcarbonylamino)benzoic acid
SMILES [?]:
c1cc(sc1)C(=O)Nc2ccc(cc2C(=O)O)Cl
InChi [?]:
InChI=1/C12H8ClNO3S/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,5,13,12,14,9,3,6,15,18,8,7,16,17,4/E:(16,17)/rA:18nCCCSCCONCCCCCCCOOCl/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8ClNO3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.01248 |
Area: | 445.225 |
Solvation: | -2.11813 |
Coulombic: | -50.5626 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.716 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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