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Chemical ID: 4136031
Chemical ID:
4136031
Name [?]:
4-fluoro-N-[(2-hydroxy-3-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1cccc(c1O)C=NNC(=O)CNC(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C17H16FN3O4/c1-25-14-4-2-3-12(16(14)23)9-20-21-15(22)10-19-17(24)11-5-7-13(18)8-6-11/h2-9,23H,10H2,1H3,(H,19,24)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,20,24,21,23,10,15,19,7,22,3,13,8,17,25,16,11,12,14,9,18,2/E:(5,6)(7,8)/rA:25nCOCCCCCCOCNNCOCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16FN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82446 |
Area: | 562.418 |
Solvation: | -7.23599 |
Coulombic: | -66.8316 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 345.325 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.84 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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