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Chemical ID: 5859104
Chemical ID:
5859104
Name [?]:
3-chloro-N-[1-[(4-dimethylamino-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N(C)C)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C21H24ClN5O4/c1-13(2)19(24-20(28)15-6-5-7-16(22)11-15)21(29)25-23-12-14-8-9-17(26(3)4)18(10-14)27(30)31/h5-13,19H,1-4H3,(H,24,28)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,20,21,27,26,28,11,12,15,30,9,2,10,25,29,13,14,4,23,5,31,8,22,7,19,16,24,6,17,18/E:(1,2)(3,4)(30,31)/CRV:27.5/rA:31cCCCCCONNCCCCCCCN+OO-NCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s19;s4;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN5O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.94266 |
Area: | 687.103 |
Solvation: | -11.2349 |
Coulombic: | -58.1841 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 445.899 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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