Chemical ID: 5859856

COc1ccccc1C(=O)NN=Cc2cc(ccc2OCC#C)Br
Chemical ID:
5859856
Name [?]:
N-[(5-bromo-2-prop-2-ynoxy-phenyl)methyleneamino]-2-methoxy-benzamide
SMILES [?]:
COc1ccccc1C(=O)NN=Cc2cc(ccc2OCC#C)Br
InChi [?]:
InChI=1/C18H15BrN2O3/c1-3-10-24-16-9-8-14(19)11-13(16)12-20-21-18(22)15-6-4-5-7-17(15)23-2/h1,4-9,11-12H,10H2,2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:23,1,22,6,5,7,4,17,18,21,15,13,14,16,8,19,3,9,24,12,11,10,2,20/rA:24nCOCCCCCCCONNCCCCCCCOCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;t22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15BrN2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.27365
Area:547.037
Solvation:-6.40227
Coulombic:-35.641
Bond Count [?]
All:25
Single:16
Double:8
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:387.227
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.89
LogP (Chemaxon):3.8

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