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Chemical ID: 3966464
Chemical ID:
3966464
Name [?]:
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoic acid
SMILES [?]:
c1cc(c(cc1C(C(C(=O)O)N)O)O)O
InChi [?]:
InChI=1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,8,7,9,12,15,14,13,10,11/E:(14,15)/rA:15cCCCCCCCCCOONOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s7;s4;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.1063 |
Area: | 375.53 |
Solvation: | -5.28195 |
Coulombic: | -87.306 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 213.187 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 6 |
XLogP: | -2.53 |
LogP (Chemaxon): | -2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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