Chemical ID: 4846342

Cc1ccc(cc1)C2=CC(n3c(nnn3)N2)c4cccc(c4)OC
Chemical ID:
4846342
Name [?]:
2-(3-methoxyphenyl)-4-(p-tolyl)-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
Cc1ccc(cc1)C2=CC(n3c(nnn3)N2)c4cccc(c4)OC
InChi [?]:
InChI=1/C18H17N5O/c1-12-6-8-13(9-7-12)16-11-17(23-18(19-16)20-21-22-23)14-4-3-5-15(10-14)24-2/h3-11,17H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,19,18,20,3,7,4,6,22,9,2,5,17,21,8,10,12,16,13,14,15,11,23/E:(6,7)(8,9)/rA:24cCCCCCCCCCCNCNNNNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s11;d12;s13;s11d14;s8s12;s10;s17;d18;s19;d20;d17s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N5O
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.0064
Area:520.235
Solvation:-2.99947
Coulombic:-27.5196
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:319.361
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.64
LogP (Chemaxon):2.99

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