Chemical ID: 5788986

CCCOc1ccccc1c2[nH]c3c(c(=O)n2)[nH]nn3
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

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