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Chemical ID: 6487374
Chemical ID:
6487374
Name [?]:
N-[(3-nitrophenyl)methyleneamino]-1-[(3-nitrophenyl)methyleneaminocarbamoylmethyl]piperidine-4-carboxamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CN2CCC(CC2)C(=O)NN=Cc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H23N7O6/c30-21(25-23-13-16-3-1-5-19(11-16)28(32)33)15-27-9-7-18(8-10-27)22(31)26-24-14-17-4-2-6-20(12-17)29(34)35/h1-6,11-14,18H,7-10,15H2,(H,25,30)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,6,30,18,20,17,21,4,32,10,26,15,3,27,19,5,31,13,22,11,25,12,24,16,7,33,14,23,8,9,34,35/E:(7,8)(9,10)(32,33)(34,35)/CRV:28.5,29.5/rA:35nCCCCCCN+OO-CNNCOCNCCCCCCONNCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;s19;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N7O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.059006 |
Area: | 749.212 |
Solvation: | -18.6713 |
Coulombic: | -61.5026 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 13 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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