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Chemical ID: 7079296
Chemical ID:
7079296
Name [?]:
None
SMILES [?]:
CCCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN5CCOCC5)Cl
InChi [?]:
InChI=1/C27H29ClN2O5/c1-2-13-34-20-6-3-5-18(16-20)24-23-25(31)21-17-19(28)7-8-22(21)35-26(23)27(32)30(24)10-4-9-29-11-14-33-15-12-29/h3,5-8,16-17,24H,2,4,9-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,27,8,6,18,19,28,26,30,34,3,31,33,10,16,9,17,5,15,20,12,11,13,22,23,35,29,25,14,24,32,4,21/E:(11,12)(14,15)/rA:35cCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCOCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s28;s29;s30;s31;s32;s29s33;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN2O5 |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.464 |
Area: | 749.046 |
Solvation: | -6.26216 |
Coulombic: | -55.4315 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 496.982 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.42 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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