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Chemical ID: 5103340
Chemical ID:
5103340
Name [?]:
2-amino-3-[4-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-propanoic acid
SMILES [?]:
CN(C)CCOc1ccc(cc1OC)CC(C(=O)O)N
InChi [?]:
InChI=1/C14H22N2O4/c1-16(2)6-7-20-12-5-4-10(9-13(12)19-3)8-11(15)14(17)18/h4-5,9,11H,6-8,15H2,1-3H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,14,9,8,4,5,15,11,10,16,7,12,17,20,2,18,19,13,6/E:(1,2)(17,18)/rA:20cCNCCCOCCCCCCOCCCCOON/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;s16;d17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22N2O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.63847 |
Area: | 499.055 |
Solvation: | -6.83789 |
Coulombic: | -56.7572 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 282.336 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -1.96 |
LogP (Chemaxon): | -2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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