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Chemical ID: 4087335
Chemical ID:
4087335
Name [?]:
2-(2-carboxyethylamino)benzene-1,4-dicarboxylic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)NCCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C11H11NO6/c13-9(14)3-4-12-8-5-6(10(15)16)1-2-7(8)11(17)18/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,5,6,3,4,13,7,16,10,14,15,8,9,17,18/E:(13,14)(15,16)(17,18)/rA:18nCCCCCCCOONCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;d13;s13;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO6 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41167 |
Area: | 444.189 |
Solvation: | -3.69306 |
Coulombic: | -91.7587 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 253.208 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 1.51 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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