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Chemical ID: 4279910
Chemical ID:
4279910
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyleneamino)-4-fluoro-benzamide
SMILES [?]:
c1cc(ccc1C(=O)NN=Cc2ccc3c(c2)OCO3)F
InChi [?]:
InChI=1/C15H11FN2O3/c16-12-4-2-11(3-5-12)15(19)18-17-8-10-1-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:13,1,5,2,4,14,17,11,19,12,6,3,15,16,7,21,10,9,8,20,18/E:(2,3)(4,5)/rA:21nCCCCCCCONNCCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11FN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.016 |
Area: | 458.58 |
Solvation: | -5.44851 |
Coulombic: | -38.921 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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