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Chemical ID: 6024992
Chemical ID:
6024992
Name [?]:
N-allyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]propanamide
SMILES [?]:
CCC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C
InChi [?]:
InChI=1/C21H25FN2O2S/c1-4-11-23(20(25)5-2)15-21(26)24(14-19-16(3)10-12-27-19)13-17-6-8-18(22)9-7-17/h4,6-10,12H,1,5,11,13-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:8,1,27,7,2,15,19,16,18,24,6,25,13,21,9,23,14,17,22,3,10,20,5,12,4,11,26/E:(6,7)(8,9)/rA:27nCCCONCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;d3;s3;s5;s6;d7;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;s22s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25FN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4082 |
Area: | 595.035 |
Solvation: | -4.46762 |
Coulombic: | -38.7069 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 388.5 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.82 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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