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Chemical ID: 5309087
Chemical ID:
5309087
Name [?]:
3-amino-3-(4-fluoro-3-phenoxy-phenyl)-propanoic acid
SMILES [?]:
c1ccc(cc1)Oc2cc(ccc2F)C(CC(=O)O)N
InChi [?]:
InChI=1/C15H14FNO3/c16-12-7-6-10(13(17)9-15(18)19)8-14(12)20-11-4-2-1-3-5-11/h1-8,13H,9,17H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,12,9,16,10,4,13,15,8,17,14,20,18,19,7/E:(2,3)(4,5)(18,19)/rA:20cCCCCCCOCCCCCCFCCCOON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;s10;s15;s16;d17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14FNO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.73844 |
Area: | 454.717 |
Solvation: | -4.62949 |
Coulombic: | -50.2594 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 275.275 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.43 |
LogP (Chemaxon): | 0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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