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Chemical ID: 4614232
Chemical ID:
4614232
Name [?]:
N-[(2-benzyloxy-5-bromo-phenyl)methyleneaminocarbamoylmethyl]-3-fluoro-benzamide
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2C=NNC(=O)CNC(=O)c3cccc(c3)F)Br
InChi [?]:
InChI=1/C23H19BrFN3O3/c24-19-9-10-21(31-15-16-5-2-1-3-6-16)18(11-19)13-27-28-22(29)14-26-23(30)17-7-4-8-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,3,5,25,27,11,10,13,29,15,20,7,4,24,14,12,28,9,18,22,31,30,21,16,17,19,23,8/E:(2,3)(5,6)/rA:31nCCCCCCCOCCCCCCCNNCOCNCOCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;s17;d18;s18;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrFN3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1392 |
Area: | 688.439 |
Solvation: | -6.07174 |
Coulombic: | -53.3702 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.318 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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