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Chemical ID: 6046665
Chemical ID:
6046665
Name [?]:
2-methoxy-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-4-ol
SMILES [?]:
COc1c2cc[nH]c2nc(n1)O
InChi [?]:
InChI=1/C7H7N3O2/c1-12-6-4-2-3-8-5(4)9-7(11)10-6/h2-3H,1H3,(H2,8,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,8,3,10,7,9,11,12,2/rA:12nCOCCCCNCNCNO/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.5102 |
Area: | 311.501 |
Solvation: | -2.27733 |
Coulombic: | -48.8156 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 165.15 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.58 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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