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Chemical ID: 5858712
Chemical ID:
5858712
Name [?]:
3,4-dichloro-N-[1-[(4-methoxy-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])OC)NC(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C20H20Cl2N4O5/c1-11(2)18(24-19(27)13-5-6-14(21)15(22)9-13)20(28)25-23-10-12-4-7-17(31-3)16(8-12)26(29)30/h4-11,18H,1-3H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,20,11,25,26,12,15,29,9,2,10,24,27,28,14,13,4,22,5,31,30,8,21,7,16,23,6,17,18,19/E:(1,2)(29,30)/CRV:26.5/rA:31cCCCCCONNCCCCCCCN+OO-OCNCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20Cl2N4O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.50632 |
Area: | 691.304 |
Solvation: | -12.7763 |
Coulombic: | -57.8687 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.302 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.31 |
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
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