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Chemical ID: 4081779
Chemical ID:
4081779
Name [?]:
N-methyl-8-oxa-3,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraene-2,4-diamine
SMILES [?]:
CNc1c2c(nc(n1)N)non2
InChi [?]:
InChI=1/C5H6N6O/c1-7-3-2-4(11-12-10-2)9-5(6)8-3/h1H3,(H3,6,7,8,9,11)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,9,2,8,6,12,10,11/rA:12nCNCCCNCNNNON/rB:s1;s2;s3;s4;s5;d6;d3s7;s7;d5;s10;d4s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H6N6O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54259 |
Area: | 312.561 |
Solvation: | -1.27145 |
Coulombic: | -44.1356 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 166.141 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 0.86 |
LogP (Chemaxon): | 0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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