Chemical ID: 7006715

CC(C)C(C(=O)O)NC(=O)c1cc(ccc1O)Br
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

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