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Chemical ID: 5276131
Chemical ID:
5276131
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(nn(c3O)c4ccccc4)NC5=C2C(=O)CCC5
InChi [?]:
InChI=1/C24H23N3O4/c1-2-31-19-13-14(11-12-17(19)28)20-21-16(9-6-10-18(21)29)25-23-22(20)24(30)27(26-23)15-7-4-3-5-8-15/h3-5,7-8,11-13,20,28,30H,2,6,9-10H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,30,19,23,31,29,7,8,5,6,18,25,9,27,4,11,26,12,13,16,24,14,15,10,28,17,3/E:(4,5)(7,8)/rA:31cCCOCCCCCCOCCCNNCOCCCCCCNCCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;s15;s18;d19;s20;d21;d18s22;s13;s24;s11d25;s26;d27;s27;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.26966 |
Area: | 602.871 |
Solvation: | -5.8021 |
Coulombic: | -64.882 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.457 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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