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Chemical ID: 5787222
Chemical ID:
5787222
Name [?]:
3-amino-3-(2-bromophenyl)-propanoic acid
SMILES [?]:
c1ccc(c(c1)C(CC(=O)O)N)Br
InChi [?]:
InChI=1/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,5,4,7,9,13,12,10,11/E:(12,13)/rA:13cCCCCCCCCCOONBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s7;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10BrNO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.63384 |
Area: | 355.65 |
Solvation: | -2.25741 |
Coulombic: | -38.7384 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.085 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.59 |
LogP (Chemaxon): | -0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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