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Chemical ID: 5788986
Chemical ID:
5788986
Name [?]:
3-(2-propoxyphenyl)-2,4,7,8,9-pentazabicyclo[4.3.0]nona-3,8,10-trien-5-one
SMILES [?]:
CCCOc1ccccc1c2[nH]c3c(c(=O)n2)[nH]nn3
InChi [?]:
InChI=1/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,3,10,5,14,11,13,15,12,17,18,20,19,16,4/rA:20nCCCOCCCCCCCNCCCONNNN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s14;d15;d11s15;s14;s18;s13d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78169 |
Area: | 451.475 |
Solvation: | -3.50518 |
Coulombic: | -44.7457 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.24 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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