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Chemical ID: 7128530
Chemical ID:
7128530
Name [?]:
1-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(4-chloro-3-nitro-phenyl)methyleneamino]-3,4,5,6-tetrahydro-2H-pyridine-4-carboxamide
SMILES [?]:
c1cc(c(cc1C=NNC(=O)C2CC[NH+](CC2)Cc3ccc(cc3Cl)F)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H19Cl2FN4O3/c21-17-4-1-13(9-19(17)27(29)30)11-24-25-20(28)14-5-7-26(8-6-14)12-15-2-3-16(23)10-18(15)22/h1-4,9-11,14H,5-8,12H2,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,21,2,13,17,14,16,5,23,7,18,6,12,19,22,3,24,4,10,30,25,26,8,9,15,27,11,28,29/E:(5,6)(7,8)(29,30)/CRV:27.5/rA:30nCCCCCCCNNCOCCCN+CCCCCCCCCClFN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s24;s22;s4;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20Cl2FN4O3+ |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.1098 |
Area: | 645.534 |
Solvation: | -44.2481 |
Coulombic: | 4.3048 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.302 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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