Chemical ID: 6504939

c1cc(c(cc1Br)F)CC(C(=O)O)N
Chemical ID:
6504939
Name [?]:
2-amino-3-(4-bromo-2-fluoro-phenyl)-propanoic acid
SMILES [?]:
c1cc(c(cc1Br)F)CC(C(=O)O)N
InChi [?]:
InChI=1/C9H9BrFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:2,1,9,5,3,6,4,10,11,7,8,14,12,13/E:(13,14)/rA:14cCCCCCCBrFCCCOON/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;d11;s11;s10;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9BrFNO2
All Atoms:14
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:6.40486
Area:368.835
Solvation:-2.81602
Coulombic:-42.9583
Bond Count [?]
All:14
Single:10
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:262.076
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:-0.42
LogP (Chemaxon):-0.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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