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Chemical ID: 4431066
Chemical ID:
4431066
Name [?]:
2-(2-hydroxybenzoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1ccccc1O
InChi [?]:
InChI=1/C12H15NO4/c1-7(2)10(12(16)17)13-11(15)8-5-3-4-6-9(8)14/h3-7,10,14H,1-2H3,(H,13,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,13,14,12,15,2,11,16,4,9,5,8,17,10,6,7/E:(1,2)(16,17)/rA:17cCCCCCOONCOCCCCCCO/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.48193 |
Area: | 411.317 |
Solvation: | -3.80099 |
Coulombic: | -65.0616 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 237.252 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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