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Chemical ID: 4631059
Chemical ID:
4631059
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)Cl)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C26H24BrClN2O/c1-26(2,3)18-8-4-17(5-9-18)25-30-23(21-14-19(27)10-13-24(21)31-25)15-22(29-30)16-6-11-20(28)12-7-16/h4-14,23,25H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,18,22,6,10,27,19,21,28,25,14,17,8,5,26,20,24,15,13,29,11,2,31,23,16,12,30/E:(1,2,3)(4,5)(6,7)(8,9)(11,12)/rA:31cCCCCCCCCCCCNCCCNCCCCCCClCCCCCCOBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s12d15;s15;s17;d18;s19;d20;d17s21;s20;s13;s24;d25;s26;d27;d24s28;s11s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24BrClN2O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.5742 |
Area: | 669.841 |
Solvation: | -3.17179 |
Coulombic: | -17.8261 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 495.838 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 8.65 |
LogP (Chemaxon): | 8.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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