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Chemical ID: 5858739
Chemical ID:
5858739
Name [?]:
N-[1-[(4-benzyloxy-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-3-chloro-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])OCc2ccccc2)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C26H25ClN4O5/c1-17(2)24(29-25(32)20-9-6-10-21(27)14-20)26(33)30-28-15-19-11-12-23(22(13-19)31(34)35)36-16-18-7-4-3-5-8-18/h3-15,17,24H,16H2,1-2H3,(H,29,32)(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,32,22,26,31,33,11,12,15,35,9,20,2,21,10,30,34,14,13,4,28,5,36,8,27,7,16,29,6,17,18,19/E:(1,2)(4,5)(7,8)(34,35)/CRV:31.5/rA:36cCCCCCONNCCCCCCCN+OO-OCCCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;d22;s23;d24;d21s25;s4;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.30204 |
Area: | 776.659 |
Solvation: | -13.1144 |
Coulombic: | -59.789 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.953 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 6.36 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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