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Chemical ID: 4650176
Chemical ID:
4650176
Name [?]:
None
SMILES [?]:
C=CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccccc5Cl)Br
InChi [?]:
InChI=1/C25H20BrClN2O2/c1-2-13-30-18-10-7-16(8-11-18)22-15-23-20-14-17(26)9-12-24(20)31-25(29(23)28-22)19-5-3-4-6-21(19)27/h2-12,14,23,25H,1,13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,26,27,25,28,7,9,19,6,10,20,3,17,15,8,18,5,24,16,29,11,14,21,23,31,30,12,13,4,22/E:(7,8)(10,11)/rA:31cCCCOCCCCCCCNNCCCCCCCCOCCCCCCCClBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11s14;s14;s16;d17;s18;d19;d16s20;s21;s13s22;s23;s24;d25;s26;d27;d24s28;s29;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20BrClN2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.6421 |
Area: | 668.553 |
Solvation: | -4.07172 |
Coulombic: | -25.8315 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 495.795 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.36 |
LogP (Chemaxon): | 6.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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