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Chemical ID: 6005211
Chemical ID:
6005211
Name [?]:
3-bromo-N-(cyclohexylmethyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(CC2CCCCC2)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C20H24BrN3O3/c1-14-10-18(23-27-14)22-19(25)13-24(12-15-6-3-2-4-7-15)20(26)16-8-5-9-17(21)11-16/h5,8-11,15H,2-4,6-7,12-13H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,23,14,18,22,24,3,26,12,10,2,13,21,25,4,8,19,27,7,5,11,9,20,6/E:(3,4)(6,7)/rA:27nCCCCNONCOCNCCCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s13s17;s11;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24BrN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2059 |
Area: | 596.203 |
Solvation: | -3.69918 |
Coulombic: | -42.757 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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