Chemical ID: 4496474

c1cc(cc(c1)Br)C2=NOC(C2)C(=O)NCCCn3ccnc3
Chemical ID:
4496474
Name [?]:
3-(3-bromophenyl)-N-(3-imidazol-1-ylpropyl)-4,5-dihydroisoxazole-5-carboxamide
SMILES [?]:
c1cc(cc(c1)Br)C2=NOC(C2)C(=O)NCCCn3ccnc3
InChi [?]:
InChI=1/C16H17BrN4O2/c17-13-4-1-3-12(9-13)14-10-15(23-20-14)16(22)19-5-2-7-21-8-6-18-11-21/h1,3-4,6,8-9,11,15H,2,5,7,10H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,16,21,18,20,4,12,23,3,5,8,11,13,7,22,15,9,19,14,10/rA:23cCCCCCCBrCNOCCCONCCCNCCNC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;s10;s8s11;s11;d13;s13;s15;s16;s17;s18;s19;d20;s21;s19d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17BrN4O2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:8.83054
Area:564.869
Solvation:-5.29119
Coulombic:-34.598
Bond Count [?]
All:25
Single:18
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:377.236
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.81
LogP (Chemaxon):1.72

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