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Chemical ID: 6543293
Chemical ID:
6543293
Name [?]:
5-bromo-N-[3-(2-ethylhexylamino)-1,4-dioxo-2-naphthyl]-furan-2-carboxamide
SMILES [?]:
CCCCC(CC)CNC1=C(C(=O)c2ccccc2C1=O)NC(=O)c3ccc(o3)Br
InChi [?]:
InChI=1/C23H25BrN2O4/c1-3-5-8-14(4-2)13-25-19-20(26-23(29)17-11-12-18(24)30-17)22(28)16-10-7-6-9-15(16)21(19)27/h6-7,9-12,14,25H,3-5,8,13H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,7,2,6,3,17,16,4,18,15,26,27,8,5,19,14,25,28,10,11,20,12,23,30,9,22,21,13,24,29/rA:30cCCCCCCCCNCCCOCCCCCCCONCOCCCCOBr/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;d10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10s19;d20;s11;s22;d23;s23;d25;s26;d27;s25s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25BrN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4698 |
Area: | 675.329 |
Solvation: | -3.41339 |
Coulombic: | -61.9365 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.43 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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