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Chemical ID: 4727756
Chemical ID:
4727756
Name [?]:
ethyl 3-(3,5-diamino-4-hydroxy-phenyl)propanoate
SMILES [?]:
CCOC(=O)CCc1cc(c(c(c1)N)O)N
InChi [?]:
InChI=1/C11H16N2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,9,13,8,10,12,4,11,16,14,5,15,3/E:(5,6)(8,9)(12,13)/rA:16nCCOCOCCCCCCCCNON/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N2O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57034 |
Area: | 426.536 |
Solvation: | -3.09306 |
Coulombic: | -67.1766 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.256 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 0.97 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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