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Chemical ID: 5889554
Chemical ID:
5889554
Name [?]:
5-[(4-bromophenyl)carbamoylamino]-N-isopropyl-2-pyrrolidin-1-yl-benzamide
SMILES [?]:
CC(C)NC(=O)c1cc(ccc1N2CCCC2)NC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C21H25BrN4O2/c1-14(2)23-20(27)18-13-17(9-10-19(18)26-11-3-4-12-26)25-21(28)24-16-7-5-15(22)6-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,27)(H2,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,24,26,23,27,10,11,14,17,8,2,25,22,9,7,12,5,19,28,4,21,18,13,6,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:28nCCCNCOCCCCCCNCCCCNCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s13s16;s9;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25BrN4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9865 |
Area: | 628.407 |
Solvation: | -3.72365 |
Coulombic: | -61.3849 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.353 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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