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Chemical ID: 5927940
Chemical ID:
5927940
Name [?]:
N-cyclohexyl-4-methyl-8-(2-nitrophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccccc4[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22N4O2/c1-14-11-12-18-22-19(16-9-5-6-10-17(16)24(25)26)20(23(18)13-14)21-15-7-3-2-4-8-15/h5-6,9-13,15,21H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,20,21,13,17,19,22,3,4,10,2,12,18,23,5,7,8,11,6,9,24,25,26/E:(3,4)(7,8)(25,26)/CRV:24.5/rA:26nCCCCCNCCNCNCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95326 |
Area: | 541.377 |
Solvation: | -7.58117 |
Coulombic: | -35.9271 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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