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Chemical ID: 5605941
Chemical ID:
5605941
Name [?]:
N,N'-bis(2-bromophenyl)adamantane-1,3-dicarboxamide
SMILES [?]:
c1ccc(c(c1)NC(=O)C23CC4CC(C2)CC(C4)(C3)C(=O)Nc5ccccc5Br)Br
InChi [?]:
InChI=1/C24H24Br2N2O2/c25-17-5-1-3-7-19(17)27-21(29)23-10-15-9-16(11-23)13-24(12-15,14-23)22(30)28-20-8-4-2-6-18(20)26/h1-8,15-16H,9-14H2,(H,27,29)(H,28,30)
InChi Info:
AuxInfo=1/1/N:2,26,1,25,3,27,6,24,13,11,15,18,16,19,12,14,4,28,5,23,8,20,10,17,30,29,7,22,9,21/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/rA:30nCCCCCCNCOCCCCCCCCCCCONCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s10s14;s14;s16;s12s17;s10s17;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24Br2N2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7153 |
Area: | 617.783 |
Solvation: | -2.72932 |
Coulombic: | -43.8449 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 532.268 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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