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Chemical ID: 4651531
Chemical ID:
4651531
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC(C)C)c5ccccc5O2
InChi [?]:
InChI=1/C28H30N2O2/c1-18(2)20-9-11-22(12-10-20)28-30-26(24-7-5-6-8-27(24)32-28)17-25(29-30)21-13-15-23(16-14-21)31-19(3)4/h5-16,18-19,26,28H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,24,25,28,29,27,30,5,9,6,8,17,21,18,20,13,2,23,4,16,7,19,26,14,12,31,10,15,11,22,32/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/rA:32cCCCCCCCCCCNCCCNCCCCCCOCCCCCCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s23;s12;s26;d27;s28;d29;d26s30;s10s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.5828 |
Area: | 672.091 |
Solvation: | -4.2195 |
Coulombic: | -24.8038 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.61 |
LogP (Chemaxon): | 6.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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