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Chemical ID: 7006715
Chemical ID:
7006715
Name [?]:
2-(5-bromo-2-hydroxy-benzoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1cc(ccc1O)Br
InChi [?]:
InChI=1/C12H14BrNO4/c1-6(2)10(12(17)18)14-11(16)8-5-7(13)3-4-9(8)15/h3-6,10,15H,1-2H3,(H,14,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,14,15,12,2,13,11,16,4,9,5,18,8,17,10,6,7/E:(1,2)(17,18)/rA:18cCCCCCOONCOCCCCCCOBr/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14BrNO4 |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.37857 |
Area: | 445.932 |
Solvation: | -3.76973 |
Coulombic: | -64.4289 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.148 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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