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Chemical ID: 7697180
Chemical ID:
7697180
Name [?]:
None
SMILES [?]:
CC1=C(C(C(=C(O1)N)C#N)c2cc(ccc2OCC(=O)NCCc3ccccc3)Br)C(=O)C
InChi [?]:
InChI=1/C25H24BrN3O4/c1-15(30)23-16(2)33-25(28)20(13-27)24(23)19-12-18(26)8-9-21(19)32-14-22(31)29-11-10-17-6-4-3-5-7-17/h3-9,12,24H,10-11,14,28H2,1-2H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:33,1,27,26,28,25,29,14,15,23,22,12,9,18,31,2,24,13,11,5,16,19,3,4,6,30,10,8,21,32,20,17,7/E:(4,5)(6,7)/rA:33cCCCCCCONCNCCCCCCOCCONCCCCCCCCBrCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;t9;s4;s11;d12;s13;d14;d11s15;s16;s17;s18;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s13;s3;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24BrN3O4 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.8759 |
Area: | 708.623 |
Solvation: | -5.83965 |
Coulombic: | -62.9806 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.68 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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