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Chemical ID: 4366233
Chemical ID:
4366233
Name [?]:
None
SMILES [?]:
CCCCC(=O)N1c2ccccc2NC3=C(C1c4ccc(cc4)C)C(=O)CCC3
InChi [?]:
InChI=1/C25H28N2O2/c1-3-4-12-23(29)27-21-10-6-5-8-19(21)26-20-9-7-11-22(28)24(20)25(27)18-15-13-17(2)14-16-18/h5-6,8,10,13-16,25-26H,3-4,7,9,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,3,11,10,28,12,29,9,27,4,20,22,19,23,21,18,13,15,8,25,5,16,17,14,7,26,6/E:(13,14)(15,16)/rA:29cCCCCCONCCCCCCNCCCCCCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s7s16;s17;s18;d19;s20;d21;d18s22;s21;s16;d25;s25;s27;s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9186 |
Area: | 577.809 |
Solvation: | -3.52659 |
Coulombic: | -35.123 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.35 |
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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