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Chemical ID: 4651430
Chemical ID:
4651430
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC(C)C)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C26H25BrN2O2/c1-16(2)30-21-11-8-18(9-12-21)23-15-24-22-14-20(27)10-13-25(22)31-26(29(24)28-23)19-6-4-17(3)5-7-19/h4-14,16,24,26H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,3,7,4,6,15,19,27,16,18,28,25,11,21,2,14,5,26,17,24,12,10,29,8,31,13,9,20,30/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:31cCCCCCCCCNCCCNCCCCCCOCCCCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;s10;s24;d25;s26;d27;d24s28;s8s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25BrN2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.1873 |
Area: | 658.1 |
Solvation: | -4.26525 |
Coulombic: | -23.6975 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 477.393 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.44 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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