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Chemical ID: 4272892
Chemical ID:
4272892
Name [?]:
2-(3-nitrophenyl)-3,7,9-triazabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C2c3c([nH]cn3)CCN2
InChi [?]:
InChI=1/C12H12N4O2/c17-16(18)9-3-1-2-8(6-9)11-12-10(4-5-13-11)14-7-15-12/h1-3,6-7,11,13H,4-5H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,4,14,3,5,12,10,11,18,13,15,7,8,9/E:(17,18)/CRV:16.5/rA:18cCCCCCCN+OO-CCCNCNCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;s13;s11d14;s12;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.2333 |
Area: | 412.559 |
Solvation: | -7.08068 |
Coulombic: | -36.5955 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.249 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.0 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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