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Chemical ID: 6424273
Chemical ID:
6424273
Name [?]:
None
SMILES [?]:
CCC12CCCN3C1c4c(c5ccccc5n4C(=C2)C(=O)O)CC3
InChi [?]:
InChI=1/C20H22N2O2/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,5,12,15,23,4,6,24,19,11,10,16,18,9,8,20,3,7,17,21,22/E:(23,24)/rA:24cCCCCCCNCCCCCCCCCNCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s17;s3d18;s18;d20;s20;s10;s7s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.61157 |
Area: | 472.056 |
Solvation: | -2.18982 |
Coulombic: | -41.016 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 322.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.27 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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