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Chemical ID: 7118028
Chemical ID:
7118028
Name [?]:
4-[(4-fluorophenyl)methylamino]-4-oxo-but-2-enoate
SMILES [?]:
c1cc(ccc1CNC(=O)C=CC(=O)[O-])F
InChi [?]:
InChI=1/C11H10FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,12,7,6,3,9,13,16,8,10,14,15/E:(1,2)(3,4)(15,16)/rA:16nCCCCCCCNCOCCCOO-F/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;w11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9FNO3- |
All Atoms: | 25 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.5233 |
Area: | 413.662 |
Solvation: | -43.8648 |
Coulombic: | -26.7826 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.76 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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