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Chemical ID: 5604629
Chemical ID:
5604629
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(=O)OC3CCCCC3=O)nc4n(c2=O)CCCCC4
InChi [?]:
InChI=1/C20H22N2O4/c23-16-6-3-4-7-17(16)26-20(25)13-9-10-14-15(12-13)21-18-8-2-1-5-11-22(18)19(14)24/h9-10,12,17H,1-8,11H2
InChi Info:
AuxInfo=1/0/N:24,25,13,12,23,14,11,26,1,2,22,5,6,3,4,15,10,18,20,7,17,19,16,21,8,9/rA:26cCCCCCCCOOCCCCCCONCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s10s14;d15;s4;d17;s18;s3s19;d20;s19;s22;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.91731 |
Area: | 548.377 |
Solvation: | -3.79212 |
Coulombic: | -48.9375 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 354.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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