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Chemical ID: 5563004
Chemical ID:
5563004
Name [?]:
2-[(5-chloro-2-nitro-phenyl)carbamoylmethyl-methyl-amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CN(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)CC(=O)Nc2cc(ccc2[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H15Cl2F3N4O4/c1-26(9-17(29)25-14-6-10(19)2-5-15(14)27(30)31)8-16(28)24-11-3-4-13(20)12(7-11)18(21,22)23/h2-7H,8-9H2,1H3,(H,24,28)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,25,8,9,26,23,12,3,18,24,7,11,10,22,27,4,19,13,31,17,14,15,16,6,21,2,28,5,20,29,30/E:(21,22,23)(30,31)/CRV:27.5/rA:31cCNCCONCCCCCCCFFFClCCONCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;s2;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15Cl2F3N4O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.7482 |
Area: | 661.737 |
Solvation: | -9.79523 |
Coulombic: | -75.4362 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.237 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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