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Chemical ID: 5273437
Chemical ID:
5273437
Name [?]:
4-[(2,4-dioxothiazolidin-5-yl)methyl]benzoic acid
SMILES [?]:
c1cc(ccc1CC2C(=O)NC(=O)S2)C(=O)O
InChi [?]:
InChI=1/C11H9NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-4,8H,5H2,(H,14,15)(H,12,13,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,15,12,11,10,16,17,13,14/E:(1,2)(3,4)(14,15)/rA:17cCCCCCCCCCONCOSCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s8s12;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.27281 |
Area: | 420.67 |
Solvation: | -3.24395 |
Coulombic: | -58.1079 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.26 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.65 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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