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Chemical ID: 7386115
Chemical ID:
7386115
Name [?]:
None
SMILES [?]:
COC(=O)C=c1c(=O)n2c3ccccc3nc2[nH]1
InChi [?]:
InChI=1/C12H9N3O3/c1-18-10(16)6-8-11(17)15-9-5-3-2-4-7(9)13-12(15)14-8/h2-6H,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,11,5,15,6,10,3,7,17,16,18,9,4,8,2/rA:18nCOCOCCCONCCCCCCNCN/rB:s1;s2;d3;s3;w5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s9d16;s6s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.85075 |
Area: | 414.376 |
Solvation: | -2.50864 |
Coulombic: | -53.3722 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.218 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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