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Chemical ID: 4496474
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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