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Chemical ID: 6638104
Chemical ID:
6638104
Name [?]:
2-amino-3-(2,4,5-trihydroxyphenyl)-propanoic acid
SMILES [?]:
c1c(c(cc(c1O)O)O)CC(C(=O)O)N
InChi [?]:
InChI=1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:10,1,4,2,11,3,6,5,12,15,9,7,8,13,14/E:(14,15)/rA:15cCCCCCCOOOCCCOON/rB:s1;d2;s3;d4;d1s5;s6;s5;s3;s2;s10;s11;d12;s12;s11;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.3299 |
Area: | 378.245 |
Solvation: | -5.12623 |
Coulombic: | -85.3467 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 213.187 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 6 |
XLogP: | -2.59 |
LogP (Chemaxon): | -2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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