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Chemical ID: 6758143
Chemical ID:
6758143
Name [?]:
4-[(2,4-dioxothiazolidin-5-yl)methyl]benzoate
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)/p-1
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: | C11H8NO4S- |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.3002 |
Area: | 419.218 |
Solvation: | -43.7806 |
Coulombic: | -31.6194 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.17 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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