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Chemical ID: 6925402
Chemical ID:
6925402
Name [?]:
1-[(2-chloro-4-fluoro-phenyl)methyl]-N-[1-(4-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
SMILES [?]:
CC(=NNC(=O)C1CCN(CC1)Cc2ccc(cc2Cl)F)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H22ClFN4O3/c1-14(15-3-6-19(7-4-15)27(29)30)24-25-21(28)16-8-10-26(11-9-16)13-17-2-5-18(23)12-20(17)22/h2-7,12,16H,8-11,13H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,15,23,27,16,24,26,8,12,9,11,18,13,2,22,7,14,17,25,19,5,20,21,3,4,10,28,6,29,30/E:(3,4)(6,7)(8,9)(10,11)(29,30)/CRV:27.5/rA:30nCCNNCOCCCNCCCCCCCCCClFCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s19;s17;s2;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClFN4O3 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.1024 |
Area: | 662.183 |
Solvation: | -10.4522 |
Coulombic: | -38.3108 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.876 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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