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Chemical ID: 5274824
Chemical ID:
5274824
Name [?]:
2-[(2-fluorophenyl)carbamoylamino]-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)Nc1ccccc1F
InChi [?]:
InChI=1/C13H17FN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,4,2,18,13,5,6,10,19,12,9,7,8,11/E:(1,2)(17,18)/rA:19cCCCCCCOONCONCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17FN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.17404 |
Area: | 458.948 |
Solvation: | -3.29965 |
Coulombic: | -66.6046 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 268.284 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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