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Chemical ID: 5856666
Chemical ID:
5856666
Name [?]:
3-chloro-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)c2cccc(c2)Cl
InChi [?]:
InChI=1/C20H21ClN4O5/c1-12(2)18(23-19(26)14-5-4-6-15(21)10-14)20(27)24-22-11-13-7-8-17(30-3)16(9-13)25(28)29/h4-12,18H,1-3H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,20,26,25,27,11,12,15,29,9,2,10,24,28,14,13,4,22,5,30,8,21,7,16,23,6,17,18,19/E:(1,2)(28,29)/CRV:25.5/rA:30cCCCCCONNCCCCCCCN+OO-OCNCOCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.99233 |
Area: | 663.75 |
Solvation: | -12.6014 |
Coulombic: | -58.0726 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 432.857 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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