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Chemical ID: 6110512
Chemical ID:
6110512
Name [?]:
2-[carboxylatomethyl-[2-(carboxylatomethyl-(carboxymethyl)amino)ethyl]amino]acetate
SMILES [?]:
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-]
InChi [?]:
InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3
InChi Info:
AuxInfo=1/1/N:1,2,13,17,4,8,14,18,5,9,12,3,15,16,19,20,6,7,10,11/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/rA:20cCCNCCOO-CCOO-NCCOOCCOO-/rB:s1;s2;s3;s4;d5;s5;s3;s8;d9;s9;s1;s12;s13;d14;s14;s12;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N2O8-3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -185.857 |
Area: | 483.609 |
Solvation: | -197.948 |
Coulombic: | 37.1986 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 289.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | -4.0 |
LogP (Chemaxon): | -5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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