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Chemical ID: 4925133
Chemical ID:
4925133
Name [?]:
8-(2-nitrophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1ccc(c(c1)c2c(n3ccccc3n2)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H10N4O2/c14-13-12(15-11-7-3-4-8-16(11)13)9-5-1-2-6-10(9)17(18)19/h1-8H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,6,3,13,10,5,4,14,7,8,16,15,9,17,18,19/E:(18,19)/CRV:17.5/rA:19nCCCCCCCCNCCCCCNNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.41869 |
Area: | 417.501 |
Solvation: | -8.01883 |
Coulombic: | -39.0368 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.244 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.39 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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