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Chemical ID: 6631396
Chemical ID:
6631396
Name [?]:
4-chloro-N-[(3-methoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1cccc(c1)C=NNC(=O)CNC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H16ClN3O3/c1-24-15-4-2-3-12(9-15)10-20-21-16(22)11-19-17(23)13-5-7-14(18)8-6-13/h2-10H,11H2,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,19,23,20,22,8,9,14,7,18,21,3,12,16,24,15,10,11,13,17,2/E:(5,6)(7,8)/rA:24nCOCCCCCCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26902 |
Area: | 578.175 |
Solvation: | -5.18535 |
Coulombic: | -48.437 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 345.78 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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