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Chemical ID: 6002074
Chemical ID:
6002074
Name [?]:
3-bromo-N-(2-methoxyethyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(CCOC)C(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C16H18BrN3O4/c1-11-8-14(19-24-11)18-15(21)10-20(6-7-23-2)16(22)12-4-3-5-13(17)9-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,15,20,19,21,12,13,3,23,10,2,18,22,4,8,16,24,7,5,11,9,17,14,6/rA:24nCCCCNONCOCNCCOCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77963 |
Area: | 551.39 |
Solvation: | -6.00512 |
Coulombic: | -47.8306 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.2 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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