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Chemical ID: 4806079
Chemical ID:
4806079
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Br
InChi [?]:
InChI=1/C25H18BrNO3/c26-18-10-6-9-17(15-18)22-21-23(28)19-11-4-5-12-20(19)30-24(21)25(29)27(22)14-13-16-7-2-1-3-8-16/h1-12,15,22H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,26,3,5,25,27,15,18,7,8,29,4,24,28,14,19,11,10,12,21,22,30,9,13,23,20/E:(2,3)(7,8)/rA:30cCCCCCCCCNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18BrNO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1037 |
Area: | 611.642 |
Solvation: | -3.18737 |
Coulombic: | -38.2238 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 460.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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