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Chemical ID: 6794085
Chemical ID:
6794085
Name [?]:
None
SMILES [?]:
COc1ccccc1N2CCN(CC2)C(=O)c3cccc(c3)N4C(=O)C5C6CC(C5C4=O)C=C6
InChi [?]:
InChI=1/C27H27N3O4/c1-34-22-8-3-2-7-21(22)28-11-13-29(14-12-28)25(31)19-5-4-6-20(16-19)30-26(32)23-17-9-10-18(15-17)24(23)27(30)33/h2-10,16-18,23-24H,11-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,19,18,20,7,4,33,34,10,14,11,13,28,22,29,27,17,21,8,3,30,26,15,31,24,9,12,23,16,32,25,2/E:(9,10)(11,12)(13,14)(17,18)(23,24)(26,27)(32,33)/rA:34cCOCCCCCCNCCNCCCOCCCCCCNCOCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;s27;s28;s26s29;s23s30;d31;s29;s27d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4 |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.0697 |
Area: | 660.085 |
Solvation: | -6.43242 |
Coulombic: | -55.1596 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.61 |
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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