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Chemical ID: 6647314
Chemical ID:
6647314
Name [?]:
4-chloro-N-[(3,4-dimethoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)CNC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H18ClN3O4/c1-25-15-8-3-12(9-16(15)26-2)10-21-22-17(23)11-20-18(24)13-4-6-14(19)7-5-13/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,21,25,22,24,4,7,11,16,6,20,23,3,8,14,18,26,17,12,13,15,19,2,9/E:(4,5)(6,7)/rA:26nCOCCCCCCOCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80948 |
Area: | 613.871 |
Solvation: | -7.5373 |
Coulombic: | -54.3043 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 375.806 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.35 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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