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Chemical ID: 5170716
Chemical ID:
5170716
Name [?]:
None
SMILES [?]:
CCC(=O)OCCn1c2ccccc2c3c1c(c4ccncc4c3C)C
InChi [?]:
InChI=1/C22H22N2O2/c1-4-20(25)26-12-11-24-19-8-6-5-7-17(19)21-14(2)18-13-23-10-9-16(18)15(3)22(21)24/h5-10,13H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,12,11,13,10,19,20,7,6,22,24,17,18,14,23,9,3,15,16,21,8,4,5/rA:26nCCCOOCCNCCCCCCCCCCCCNCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;s18;d19;s20;d21;d18s22;d15s23;s24;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8565 |
Area: | 551.458 |
Solvation: | -2.92995 |
Coulombic: | -30.1391 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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