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Chemical ID: 5858247
Chemical ID:
5858247
Name [?]:
3-chloro-N-[2-methyl-1-(4-pyridylmethyleneaminocarbamoyl)propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccncc1)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C18H19ClN4O2/c1-12(2)16(22-17(24)14-4-3-5-15(19)10-14)18(25)23-21-11-13-6-8-20-9-7-13/h3-12,16H,1-2H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,20,22,11,15,12,14,24,9,2,10,19,23,4,17,5,25,13,8,16,7,18,6/E:(1,2)(6,7)(8,9)/rA:25cCCCCCONNCCCCNCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN4O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3511 |
Area: | 583.938 |
Solvation: | -4.24736 |
Coulombic: | -46.1951 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.822 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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