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Chemical ID: 4101405
Chemical ID:
4101405
Name [?]:
3-[1-(carboxymethyl)-5-(2-thienyl)pyrrol-2-yl]propanoic acid
SMILES [?]:
c1cc(sc1)c2ccc(n2CC(=O)O)CCC(=O)O
InChi [?]:
InChI=1/C13H13NO4S/c15-12(16)6-4-9-3-5-10(11-2-1-7-19-11)14(9)8-13(17)18/h1-3,5,7H,4,6,8H2,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,8,15,7,16,5,11,9,6,3,17,12,10,18,19,13,14,4/E:(15,16)(17,18)/rA:19nCCCSCCCCCNCCOOCCCOO/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s10;s11;d12;s12;s9;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80408 |
Area: | 454.759 |
Solvation: | -3.5649 |
Coulombic: | -58.5235 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.313 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.09 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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