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Chemical ID: 4648536
Chemical ID:
4648536
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)C)Br
InChi [?]:
InChI=1/C25H23BrN2O2/c1-3-29-20-11-8-17(9-12-20)22-15-23-21-14-19(26)10-13-24(21)30-25(28(23)27-22)18-6-4-16(2)5-7-18/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,25,27,24,28,6,8,18,5,9,19,16,14,26,7,23,17,4,15,10,13,20,22,30,11,12,3,21/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCCOCCCCCCCNNCCCCCCCCOCCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.6214 |
Area: | 639.87 |
Solvation: | -4.37536 |
Coulombic: | -23.3579 |
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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