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Chemical ID: 6151887
Chemical ID:
6151887
Name [?]:
4-[4-(4-formyl-2-nitro-phenyl)piperazin-1-yl]-3-nitro-benzaldehyde
SMILES [?]:
c1cc(c(cc1C=O)[N+](=O)[O-])N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C=O
InChi [?]:
InChI=1/C18H16N4O6/c23-11-13-1-3-15(17(9-13)21(25)26)19-5-7-20(8-6-19)16-4-2-14(12-24)10-18(16)22(27)28/h1-4,9-12H,5-8H2
InChi Info:
AuxInfo=1/0/N:1,20,2,19,13,17,14,16,5,22,7,27,6,21,3,18,4,23,12,15,9,24,8,28,10,11,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:21.5,22.5/rA:28nCCCCCCCON+OO-NCCNCCCCCCCCN+OO-CO/rB:s1;d2;s3;d4;d1s5;s6;d7;s4;d9;s9;s3;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s23;d24;s24;s21;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.96626 |
Area: | 580.375 |
Solvation: | -17.4756 |
Coulombic: | -46.3265 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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