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Chemical ID: 5642712
Chemical ID:
5642712
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)N(CCCN2C(=O)c3cccc4c3c(ccc4)C2=O)C(=O)c5cc(cc(c5)OC)OC
InChi [?]:
InChI=1/C31H28N2O6/c1-37-23-13-11-22(12-14-23)32(29(34)21-17-24(38-2)19-25(18-21)39-3)15-6-16-33-30(35)26-9-4-7-20-8-5-10-27(28(20)26)31(33)36/h4-5,7-14,17-19H,6,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,37,39,18,24,11,19,25,17,23,5,7,4,8,10,12,35,31,33,20,30,6,3,34,32,16,22,21,28,14,26,9,13,29,15,27,2,36,38/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)(24,25)(26,27)(30,31)(35,36)(38,39)/rA:39nCOCCCCCCNCCCNCOCCCCCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s13s22;d26;s9;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;s32;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0532 |
Area: | 728.113 |
Solvation: | -7.1496 |
Coulombic: | -65.9459 |
Bond Count [?]
All: | 43 |
Single: | 29 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 524.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.43 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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