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Chemical ID: 5857924
Chemical ID:
5857924
Name [?]:
3-chloro-N-[2-methyl-1-[(4-morpholino-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCOCC2)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C23H26ClN5O5/c1-15(2)21(26-22(30)17-4-3-5-18(24)13-17)23(31)27-25-14-16-6-7-19(20(12-16)29(32)33)28-8-10-34-11-9-28/h3-7,12-15,21H,8-11H2,1-2H3,(H,26,30)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,3,30,29,31,11,12,20,24,21,23,15,33,9,2,10,28,32,13,14,4,26,5,34,8,25,7,19,16,27,6,17,18,22/E:(1,2)(8,9)(10,11)(32,33)/CRV:29.5/rA:34cCCCCCONNCCCCCCCN+OO-NCCOCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s22;s19s23;s4;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26ClN5O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.17731 |
Area: | 728.724 |
Solvation: | -12.0408 |
Coulombic: | -66.5582 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.936 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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