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Chemical ID: 6001778
Chemical ID:
6001778
Name [?]:
3-bromo-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(on1)C)C(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C16H18BrN3O3/c1-3-7-20(16(22)12-5-4-6-13(17)9-12)10-15(21)18-14-8-11(2)23-19-14/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,14,2,19,18,20,3,10,22,5,11,17,21,9,6,15,23,8,13,4,7,16,12/rA:23nCCCNCCONCCCONCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d9s12;s11;s4;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69199 |
Area: | 538.857 |
Solvation: | -3.77945 |
Coulombic: | -41.925 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.237 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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