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Chemical ID: 4941821
Chemical ID:
4941821
Name [?]:
None
SMILES [?]:
CCC1c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4
InChi [?]:
InChI=1/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,20,25,5,15,11,24,16,3,4,10,19,6,17,8,13,18,7,9,14,12/rA:25cCCCCCCNCOCCOCOCCCNCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.14458 |
Area: | 504.261 |
Solvation: | -3.46194 |
Coulombic: | -40.8387 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 332.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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