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Chemical ID: 6702115
Chemical ID:
6702115
Name [?]:
4-(2-fluorophenyl)amino-4-oxo-butanoate
SMILES [?]:
c1ccc(c(c1)NC(=O)CCC(=O)[O-])F
InChi [?]:
InChI=1/C10H10FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:2,1,3,6,10,11,4,5,8,12,15,7,9,13,14/E:(14,15)/rA:15nCCCCCCNCOCCCOO-F/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9FNO3- |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.6715 |
Area: | 379.468 |
Solvation: | -44.1582 |
Coulombic: | -23.4585 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 210.182 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.33 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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