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Chemical ID: 6001656
Chemical ID:
6001656
Name [?]:
3-bromo-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-tert-butyl-benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(C(=O)c2cccc(c2)Br)C(C)(C)C
InChi [?]:
InChI=1/C17H20BrN3O3/c1-11-8-14(20-24-11)19-15(22)10-21(17(2,3)4)16(23)12-6-5-7-13(18)9-12/h5-9H,10H2,1-4H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,22,23,24,16,15,17,3,19,10,2,14,18,4,8,12,21,20,7,5,11,9,13,6/E:(2,3,4)/rA:24nCCCCNONCOCNCOCCCCCCBrCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s11;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrN3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67996 |
Area: | 533.029 |
Solvation: | -3.64577 |
Coulombic: | -41.4436 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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