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Chemical ID: 4846342
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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