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Chemical ID: 3911729
Chemical ID:
3911729
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc5nnnn5C6CCCC6
InChi [?]:
InChI=1/C26H28N6O3/c1-17-6-8-18(9-7-17)13-31(15-25-28-29-30-32(25)21-4-2-3-5-21)14-20-10-19-11-23-24(35-16-34-23)12-22(19)27-26(20)33/h6-12,21H,2-5,13-16H2,1H3,(H,27,33)
InChi Info:
AuxInfo=1/1/N:1,33,34,32,35,3,7,4,6,12,14,17,8,10,25,23,2,5,13,11,31,18,15,16,26,20,19,27,28,29,9,30,21,24,22/E:(2,3)(4,5)(6,7)(8,9)/rA:35cCCCCCCCCNCCCCCCCCCNCOOCOCCNNNNCCCCC/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;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N6O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7792 |
Area: | 682.416 |
Solvation: | -4.28121 |
Coulombic: | -48.8798 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 472.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 4.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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