Chemical ID: 6151887

c1cc(c(cc1C=O)[N+](=O)[O-])N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C=O
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

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Descriptor Annotations

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