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Chemical ID: 3911727
Chemical ID:
3911727
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc5nnnn5C(C)(C)C
InChi [?]:
InChI=1/C25H28N6O3/c1-16-5-7-17(8-6-16)12-30(14-23-27-28-29-31(23)25(2,3)4)13-19-9-18-10-21-22(34-15-33-21)11-20(18)26-24(19)32/h5-11H,12-15H2,1-4H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,32,33,34,3,7,4,6,12,14,17,8,10,25,23,2,5,13,11,18,15,16,26,20,31,19,27,28,29,9,30,21,24,22/E:(2,3,4)(5,6)(7,8)/rA:34cCCCCCCCCNCCCCCCCCCNCOOCOCCNNNNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s16;s22;s15s23;s9;s25;d26;s27;d28;s26s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N6O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0825 |
Area: | 650.026 |
Solvation: | -4.16819 |
Coulombic: | -48.78 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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