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Chemical ID: 5651998
Chemical ID:
5651998
Name [?]:
[2-[2-(2-azaniumyl-2-carboxy-ethyl)phenyl]-1-carboxy-ethyl]ammonium
SMILES [?]:
c1ccc(c(c1)CC(C(=O)O)[NH3+])CC(C(=O)O)[NH3+]
InChi [?]:
InChI=1/C12H16N2O4/c13-9(11(15)16)5-7-3-1-2-4-8(7)6-10(14)12(17)18/h1-4,9-10H,5-6,13-14H2,(H,15,16)(H,17,18)/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,13,5,4,8,14,9,15,12,18,10,11,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/rA:18cCCCCCCCCCOON+CCCOON+/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s8;s4;s13;s14;d15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O4+2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -94.6363 |
Area: | 423.838 |
Solvation: | -105.232 |
Coulombic: | 65.58 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.282 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -2.61 |
LogP (Chemaxon): | -4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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