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Chemical ID: 4707147
Chemical ID:
4707147
Name [?]:
2-(3-chlorobenzoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1cccc(c1)Cl
InChi [?]:
InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,16,2,11,15,4,9,5,17,8,10,6,7/E:(1,2)(16,17)/rA:17cCCCCCOONCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14ClNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.37956 |
Area: | 439.92 |
Solvation: | -2.61845 |
Coulombic: | -50.4088 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.697 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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