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Chemical ID: 7020958
Chemical ID:
7020958
Name [?]:
N-[5-[(3-bromo-4,5-dimethoxy-phenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
COc1cc(cc(c1OC)Br)C=NNC(=O)CCCCCNC(=O)c2ccccc2
InChi [?]:
InChI=1/C22H26BrN3O4/c1-29-19-14-16(13-18(23)21(19)30-2)15-25-26-20(27)11-7-4-8-12-24-22(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3,(H,24,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,28,19,27,29,18,20,26,30,17,21,6,4,12,5,25,7,3,15,8,23,11,22,13,14,16,24,2,9/E:(5,6)(9,10)/rA:30nCOCCCCCCOCBrCNNCOCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;s14;d15;s15;s17;s18;s19;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26BrN3O4 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6783 |
Area: | 725.39 |
Solvation: | -7.45639 |
Coulombic: | -54.7491 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.364 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.76 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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