Chemical ID: 5309087

c1ccc(cc1)Oc2cc(ccc2F)C(CC(=O)O)N
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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