Chemical ID: 6001656

Cc1cc(no1)NC(=O)CN(C(=O)c2cccc(c2)Br)C(C)(C)C
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

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