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Chemical ID: 7020923
Chemical ID:
7020923
Name [?]:
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)CCCCCNC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C22H26ClN3O4/c1-29-19-12-11-16(14-20(19)30-2)15-25-26-21(27)10-4-3-7-13-24-22(28)17-8-5-6-9-18(17)23/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,24,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,18,17,26,27,19,25,28,16,5,4,20,7,11,6,24,29,3,8,14,22,30,21,12,13,15,23,2,9/rA:30nCOCCCCCCOCCNNCOCCCCCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClN3O4 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76816 |
Area: | 722.641 |
Solvation: | -8.29787 |
Coulombic: | -53.7712 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 431.912 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.58 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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