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Chemical ID: 4629373
Chemical ID:
4629373
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)C)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C25H23BrN2O2/c1-3-29-20-11-8-18(9-12-20)25-28-23(21-14-19(26)10-13-24(21)30-25)15-22(27-28)17-6-4-16(2)5-7-17/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,18,20,17,21,6,8,26,5,9,27,24,13,19,16,7,25,4,23,14,12,28,10,30,15,11,3,29/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCCOCCCCCCCNCCCNCCCCCCCCCCCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s12;s23;d24;s25;d26;d23s27;s10s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.5693 |
Area: | 638.882 |
Solvation: | -4.40272 |
Coulombic: | -23.3546 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 463.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.98 |
LogP (Chemaxon): | 6.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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