Chemical ID: 4101405

c1cc(sc1)c2ccc(n2CC(=O)O)CCC(=O)O
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

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