Chemical ID: 6002138

Cc1cc(no1)NC(=O)CN(CCC(C)C)C(=O)c2ccc(cc2)Br
Chemical ID:
6002138
Name [?]:
4-bromo-N-isopentyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(CCC(C)C)C(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C18H22BrN3O3/c1-12(2)8-9-22(18(24)14-4-6-15(19)7-5-14)11-17(23)20-16-10-13(3)25-21-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:15,16,1,20,24,21,23,13,12,3,10,14,2,19,22,4,8,17,25,7,5,11,9,18,6/E:(1,2)(4,5)(6,7)/rA:25nCCCCNONCOCNCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s14;s11;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22BrN3O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.6725
Area:582.323
Solvation:-3.88562
Coulombic:-42.1932
Bond Count [?]
All:26
Single:19
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:408.29
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.25
LogP (Chemaxon):3.82

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