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Chemical ID: 5858655
Chemical ID:
5858655
Name [?]:
3-chloro-N-[2-methyl-1-[[3-nitro-4-(1-piperidyl)phenyl]methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C24H28ClN5O4/c1-16(2)22(27-23(31)18-7-6-8-19(25)14-18)24(32)28-26-15-17-9-10-20(21(13-17)30(33)34)29-11-4-3-5-12-29/h6-10,13-16,22H,3-5,11-12H2,1-2H3,(H,27,31)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,30,29,31,11,12,20,24,15,33,9,2,10,28,32,13,14,4,26,5,34,8,25,7,19,16,27,6,17,18/E:(1,2)(4,5)(11,12)(33,34)/CRV:30.5/rA:34cCCCCCONNCCCCCCCN+OO-NCCCCCNCOCCCCCCCl/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: | C24H28ClN5O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.24873 |
Area: | 727.921 |
Solvation: | -10.9493 |
Coulombic: | -58.4685 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.963 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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