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Chemical ID: 7005435
Chemical ID:
7005435
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C26H25BrN2O3/c1-3-14-31-21-11-6-18(7-12-21)26-29-24(22-15-19(27)8-13-25(22)32-26)16-23(28-29)17-4-9-20(30-2)10-5-17/h4-13,15,24,26H,3,14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,18,22,7,9,28,19,21,6,10,29,3,26,14,17,8,27,20,5,25,15,13,30,11,32,16,12,23,4,31/E:(4,5)(6,7)(9,10)(11,12)/rA:32cCCCOCCCCCCCNCCCNCCCCCCOCCCCCCCOBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s12d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s13;s25;d26;s27;d28;d25s29;s11s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25BrN2O3 |
All Atoms: | 57 |
Heavy Atoms: | 32 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.7961 |
Area: | 684.778 |
Solvation: | -5.32333 |
Coulombic: | -30.8702 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 493.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.82 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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