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Chemical ID: 3969036
Chemical ID:
3969036
Name [?]:
None
SMILES [?]:
CCC12CCCN3C1c4c(c5ccccc5n4C(=C2)C(=O)OCC)CC3
InChi [?]:
InChI=1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,23,13,14,5,12,15,25,4,6,26,19,11,10,16,18,9,8,20,3,7,17,21,22/rA:26cCCCCCCNCCCCCCCCCNCCCOOCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s17;s3d18;s18;d20;s20;s22;s23;s10;s7s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.9007 |
Area: | 523.826 |
Solvation: | -2.1949 |
Coulombic: | -33.6189 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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