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Chemical ID: 5975983
Chemical ID:
5975983
Name [?]:
5-(3-bromobenzoyl)amino-N-cyclohexyl-2-dimethylamino-benzamide
SMILES [?]:
CN(C)c1ccc(cc1C(=O)NC2CCCCC2)NC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C22H26BrN3O2/c1-26(2)20-12-11-18(25-21(27)15-7-6-8-16(23)13-15)14-19(20)22(28)24-17-9-4-3-5-10-17/h6-8,11-14,17H,3-5,9-10H2,1-2H3,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,24,23,25,14,18,6,5,27,8,22,26,13,7,9,4,20,10,28,12,19,2,21,11/E:(1,2)(4,5)(9,10)/rA:28nCNCCCCCCCCONCCCCCCNCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s7;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26BrN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9852 |
Area: | 628.504 |
Solvation: | -3.72742 |
Coulombic: | -49.7067 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.23 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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