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Chemical ID: 4647416
Chemical ID:
4647416
Name [?]:
None
SMILES [?]:
CCCCOc1cccc(c1)C2C3=C(CC(CC3=O)(C)C)Nc4ccccc4N2
InChi [?]:
InChI=1/C25H30N2O2/c1-4-5-13-29-18-10-8-9-17(14-18)24-23-21(15-25(2,3)16-22(23)28)26-19-11-6-7-12-20(19)27-24/h6-12,14,24,26-27H,4-5,13,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,21,2,3,25,26,8,9,7,24,27,4,11,15,17,10,6,23,28,14,18,13,12,16,22,29,19,5/E:(2,3)/rA:29cCCCCOCCCCCCCCCCCCCOCCNCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;s15;s16;s13s17;d18;s16;s16;s14;s22;s23;d24;s25;d26;d23s27;s12s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4878 |
Area: | 602.19 |
Solvation: | -3.56699 |
Coulombic: | -40.2394 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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