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Chemical ID: 5765263
Chemical ID:
5765263
Name [?]:
1-[(4-nitrophenyl)methyl]-N-[(3-nitrophenyl)methyleneamino]piperidine-4-carboxamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)C2CCN(CC2)Cc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H21N5O5/c26-20(22-21-13-16-2-1-3-19(12-16)25(29)30)17-8-10-23(11-9-17)14-15-4-6-18(7-5-15)24(27)28/h1-7,12-13,17H,8-11,14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,27,24,26,16,20,17,19,4,10,21,22,3,15,25,5,13,11,12,18,28,7,14,29,30,8,9/E:(4,5)(6,7)(8,9)(10,11)(27,28)(29,30)/CRV:24.5,25.5/rA:30nCCCCCCN+OO-CNNCOCCCNCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.645816 |
Area: | 640.593 |
Solvation: | -15.369 |
Coulombic: | -45.8932 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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