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Chemical ID: 5275604
Chemical ID:
5275604
Name [?]:
N'-(o-tolyl)-8-oxa-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraene-3,4-diamine
SMILES [?]:
Cc1ccccc1Nc2c(nc3c(n2)non3)N
InChi [?]:
InChI=1/C11H10N6O/c1-6-4-2-3-5-7(6)13-9-8(12)14-10-11(15-9)17-18-16-10/h2-5H,1H3,(H2,12,14,16)(H,13,15,17)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,2,7,10,9,12,13,18,8,11,14,17,15,16/rA:18nCCCCCCCNCCNCCNNONN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s12;d9s13;d13;s15;d12s16;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N6O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.6113 |
Area: | 404.43 |
Solvation: | -1.49945 |
Coulombic: | -46.1673 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.237 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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