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Chemical ID: 5788061
Chemical ID:
5788061
Name [?]:
2-amino-3-(5-methoxy-1H-indol-3-yl)-propanoic acid
SMILES [?]:
COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
InChi [?]:
InChI=1/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,4,5,12,8,10,9,3,7,13,6,14,17,11,15,16,2/E:(15,16)/rA:17cCOCCCCCCCCNCCCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;s12;s13;d14;s14;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.54061 |
Area: | 414.461 |
Solvation: | -3.82092 |
Coulombic: | -56.3001 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 234.251 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -1.39 |
LogP (Chemaxon): | -0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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