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Chemical ID: 5859152
Chemical ID:
5859152
Name [?]:
2,4-dichloro-N-[1-[(4-chloro-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Cl)NC(=O)c2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C19H17Cl3N4O4/c1-10(2)17(24-18(27)13-5-4-12(20)8-15(13)22)19(28)25-23-9-11-3-6-14(21)16(7-11)26(29)30/h3-10,17H,1-2H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,11,25,24,12,15,27,9,2,10,26,23,13,28,14,4,21,5,30,19,29,8,20,7,16,22,6,17,18/E:(1,2)(29,30)/CRV:26.5/rA:30cCCCCCONNCCCCCCCN+OO-ClNCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17Cl3N4O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.69731 |
Area: | 680.888 |
Solvation: | -10.3249 |
Coulombic: | -51.6864 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.721 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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