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Chemical ID: 6002042
Chemical ID:
6002042
Name [?]:
2-bromo-N-cyclopropyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(C2CC2)C(=O)c3ccccc3Br
InChi [?]:
InChI=1/C16H16BrN3O3/c1-10-8-14(19-23-10)18-15(21)9-20(11-6-7-11)16(22)12-4-2-3-5-13(12)17/h2-5,8,11H,6-7,9H2,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,13,14,3,10,2,12,17,22,4,8,15,23,7,5,11,9,16,6/E:(6,7)/rA:23nCCCCNONCOCNCCCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s12s13;s11;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16BrN3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96652 |
Area: | 512.969 |
Solvation: | -3.85771 |
Coulombic: | -41.1089 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.221 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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