Chemical ID: 3997916

CC(C)(C)c1ccc(cc1)C(=O)NC(=O)CCl
Chemical ID:
3997916
Name [?]:
N-(2-chloroacetyl)-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NC(=O)CCl
InChi [?]:
InChI=1/C13H16ClNO2/c1-13(2,3)10-6-4-9(5-7-10)12(17)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,16,8,5,14,11,2,17,13,15,12/E:(1,2,3)(4,5)(6,7)/rA:17nCCCCCCCCCCCONCOCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16ClNO2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.87302
Area:447.018
Solvation:-4.30243
Coulombic:-28.9556
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:253.724
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.93
LogP (Chemaxon):2.91

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Descriptor Annotations

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