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Chemical ID: 5292626
Chemical ID:
5292626
Name [?]:
2-[(4-fluorophenyl)carbamoylamino]-3-methyl-pentanoic acid
SMILES [?]:
CCC(C)C(C(=O)O)NC(=O)Nc1ccc(cc1)F
InChi [?]:
InChI=1/C13H17FN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,4,2,15,17,14,18,3,16,13,5,6,10,19,12,9,7,8,11/E:(4,5)(6,7)(17,18)/rA:19cCCCCCCOONCONCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17FN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.87387 |
Area: | 456.846 |
Solvation: | -3.54727 |
Coulombic: | -65.6494 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 268.284 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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