Chemical ID: 5651998

c1ccc(c(c1)CC(C(=O)O)[NH3+])CC(C(=O)O)[NH3+]
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue