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Chemical ID: 6009895
Chemical ID:
6009895
Name [?]:
4-bromo-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(CC2CCCO2)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H20BrN3O4/c1-12-9-16(21-26-12)20-17(23)11-22(10-15-3-2-8-25-15)18(24)13-4-6-14(19)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,15,14,21,25,22,24,16,3,12,10,2,20,23,13,4,8,18,26,7,5,11,9,19,17,6/E:(4,5)(6,7)/rA:26cCCCCNONCOCNCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s13s16;s11;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20BrN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75586 |
Area: | 576.654 |
Solvation: | -5.6605 |
Coulombic: | -48.4382 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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