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Chemical ID: 7394658
Chemical ID:
7394658
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)N=C2c3cccc4c3N(C2=O)C(CC4(C)c5ccc(cc5)Cl)(C)C
InChi [?]:
InChI=1/C28H27ClN2O2/c1-5-33-21-15-13-20(14-16-21)30-24-22-7-6-8-23-25(22)31(26(24)32)27(2,3)17-28(23,4)18-9-11-19(29)12-10-18/h6-16H,5,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,24,2,14,13,15,26,30,27,29,6,8,5,9,22,25,28,7,4,12,16,11,17,19,21,23,31,10,18,20,3/E:(2,3)(9,10)(11,12)(13,14)(15,16)/rA:33cCCOCCCCCCNCCCCCCCNCOCCCCCCCCCCClCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s14;d15;d12s16;s17;s11s18;d19;s18;s21;s16s22;s23;s23;s25;d26;s27;d28;d25s29;s28;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27ClN2O2 |
All Atoms: | 60 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9887 |
Area: | 657.158 |
Solvation: | -3.44029 |
Coulombic: | -34.4212 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 458.979 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.84 |
LogP (Chemaxon): | 7.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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