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Chemical ID: 6024601
Chemical ID:
6024601
Name [?]:
3-bromo-N-cyclopropyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C25H24BrFN2O2S/c1-17-11-12-32-23(17)15-28(14-18-5-7-21(27)8-6-18)24(30)16-29(22-9-10-22)25(31)19-3-2-4-20(26)13-19/h2-8,11-13,22H,9-10,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,11,15,12,14,22,23,3,4,31,9,7,19,2,10,26,30,13,21,6,17,24,32,16,8,20,18,25,5/E:(5,6)(7,8)(9,10)/rA:32nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21s22;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24BrFN2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6943 |
Area: | 627.376 |
Solvation: | -3.99009 |
Coulombic: | -40.0665 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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