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Chemical ID: 5098011
Chemical ID:
5098011
Name [?]:
2-amino-2-(4-bromophenyl)-propanoic acid
SMILES [?]:
CC(c1ccc(cc1)Br)(C(=O)O)N
InChi [?]:
InChI=1/C9H10BrNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,4,8,5,7,3,6,10,2,9,13,11,12/E:(2,3)(4,5)(12,13)/rA:13cCCCCCCCCBrCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s10;s2;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10BrNO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.02985 |
Area: | 353.291 |
Solvation: | -1.80243 |
Coulombic: | -41.243 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.085 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -0.46 |
LogP (Chemaxon): | -0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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