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Chemical ID: 6595831
Chemical ID:
6595831
Name [?]:
None
SMILES [?]:
CN(C)C(=O)c1coc2c1nc3ccccc3n2
InChi [?]:
InChI=1/C13H11N3O2/c1-16(2)13(17)8-7-18-12-11(8)14-9-5-3-4-6-10(9)15-12/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,15,13,16,7,6,12,17,10,9,4,11,18,2,5,8/E:(1,2)/rA:18nCNCCOCCOCCNCCCCCCN/rB:s1;s2;s2;d4;s4;d6;s7;s8;s6s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17739 |
Area: | 406.398 |
Solvation: | -2.98255 |
Coulombic: | -36.2425 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 241.245 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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