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Chemical ID: 4699528
Chemical ID:
4699528
Name [?]:
3-[4-(benzo[1,3]dioxol-5-ylmethylene)-5-oxo-1H-imidazol-2-yl]thiazolidine-4-carboxylic acid
SMILES [?]:
c1cc2c(cc1C=C3C(=O)NC(=N3)N4CSCC4C(=O)O)OCO2
InChi [?]:
InChI=1/C15H13N3O5S/c19-13-9(3-8-1-2-11-12(4-8)23-7-22-11)16-15(17-13)18-6-24-5-10(18)14(20)21/h1-4,10H,5-7H2,(H,20,21)(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,7,5,17,15,23,6,8,18,3,4,9,19,12,13,11,14,10,20,21,24,22,16/E:(20,21)/rA:24cCCCCCCCCCONCNNCSCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;s8d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O5S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.98704 |
Area: | 511.907 |
Solvation: | -4.81064 |
Coulombic: | -78.0374 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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