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Chemical ID: 3887637
Chemical ID:
3887637
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CC(=O)OC5CCCCC5
InChi [?]:
InChI=1/C27H32N2O5S/c1-32-20-13-12-17(14-21(20)33-2)26-25-19-10-6-7-11-22(19)35-27(25)29(23(30)15-28-26)16-24(31)34-18-8-4-3-5-9-18/h12-14,18H,3-11,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,33,32,34,24,23,31,35,25,22,5,4,7,13,26,6,30,19,3,8,20,14,27,18,11,17,12,16,15,28,2,9,29,21/E:(4,5)(8,9)/rA:35nCOCCCCCCOCCNCCONCCCCSCCCCCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s14;s16;s11d17;s18;d19;s17s20;s20;s22;s23;s19s24;s16;s26;d27;s27;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9151 |
Area: | 701.149 |
Solvation: | -6.61367 |
Coulombic: | -56.1742 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 496.619 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.56 |
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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