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Chemical ID: 6504939
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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