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Chemical ID: 4907190
Chemical ID:
4907190
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)OC(=O)C
InChi [?]:
InChI=1/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,22,21,23,20,25,5,15,11,27,24,16,10,4,19,6,17,8,13,3,18,7,28,9,14,12,26/rA:29cCCCCCCNCOCCOCOCCCNCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s3;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5751 |
Area: | 560.699 |
Solvation: | -4.44238 |
Coulombic: | -59.9802 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 390.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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