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Chemical ID: 5817262
Chemical ID:
5817262
Name [?]:
None
SMILES [?]:
CCc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)OC)C
InChi [?]:
InChI=1/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37,40H,9-14H2,1-8H3
InChi Info:
AuxInfo=1/0/N:1,26,44,27,37,28,43,34,2,25,38,29,39,30,6,20,16,10,4,23,36,13,3,24,35,12,5,7,19,14,21,17,9,11,40,31,22,18,8,15,41,32,42,33/rA:44nCCCCCCCNCCCCCCNCCNCCCNCCCCCCCCCOOCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;w6;s7;d8;s9;w10;s11;d12;s13;s11s14;w14;s16;d17;s18;w19;d3s20;s5s21;s19;s17d23;s24;s25;s23;s13;s12;s29;s30;d31;s31;s33;s9;s7d35;s36;s35;s38;s39;d40;s40;s42;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C36H42N4O4 |
All Atoms: | 44 |
Heavy Atoms: | 44 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3546 |
Area: | 873.626 |
Solvation: | -6.48606 |
Coulombic: | -64.9434 |
Bond Count [?]
All: | 48 |
Single: | 35 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 594.743 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.23 |
LogP (Chemaxon): | 9.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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