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Chemical ID: 4958945
Chemical ID:
4958945
Name [?]:
None
SMILES [?]:
CCc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
InChi [?]:
InChI=1/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35,38H,7-12H2,1-6H3,(H,39,40)(H,41,42)
InChi Info:
AuxInfo=1/1/N:1,26,42,27,36,28,2,25,37,29,38,30,6,20,16,10,4,23,35,13,3,24,34,12,5,7,19,14,21,17,9,11,39,31,22,18,8,15,40,41,32,33/E:(39,40)(41,42)/rA:42nCCCCCCCNCCCCCCNCCNCCCNCCCCCCCCCOOCCCCCCOOC/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;s9;s7d34;s35;s34;s37;s38;d39;s39;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H38N4O4 |
All Atoms: | 42 |
Heavy Atoms: | 42 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2218 |
Area: | 822.541 |
Solvation: | -6.34177 |
Coulombic: | -80.6558 |
Bond Count [?]
All: | 46 |
Single: | 33 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 566.69 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 8.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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