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Chemical ID: 5718542
Chemical ID:
5718542
Name [?]:
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
COc1ccc(cc1)C2=CC(n3c(ncn3)N2)c4ccc(cc4)N(=O)=O
InChi [?]:
InChI=1/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,23,5,7,20,22,4,8,10,15,6,18,21,3,9,11,13,14,16,17,12,24,25,26,2/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:23.5/rA:26cCOCCCCCCCCCNCNCNNCCCCCCNOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s12;d13;s14;s12d15;s9s13;s11;s18;d19;s20;d21;d18s22;s21;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.76297 |
Area: | 550.407 |
Solvation: | -8.99721 |
Coulombic: | -43.1801 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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