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Chemical ID: 7079224
Chemical ID:
7079224
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCN5CCOCC5
InChi [?]:
InChI=1/C29H32N2O6/c1-3-16-36-23-11-10-20(19-24(23)35-4-2)26-25-27(32)21-8-5-6-9-22(21)37-28(25)29(33)31(26)13-7-12-30-14-17-34-18-15-30/h3,5-6,8-11,19,26H,1,4,7,12-18H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,2,20,21,30,19,22,7,8,31,29,33,37,11,34,36,5,6,18,23,9,4,15,14,16,25,26,32,28,17,27,35,3,10,24/E:(14,15)(17,18)/rA:37cCCOCCCCCCOCCCCCCOCCCCCCOCCONCCCNCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;s29;s30;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9673 |
Area: | 771.917 |
Solvation: | -8.33063 |
Coulombic: | -63.4529 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 504.574 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.92 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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