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Chemical ID: 5916419
Chemical ID:
5916419
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C26H29FN2O3S/c1-20-13-14-22(33-20)18-29(17-21-9-4-3-5-10-21)25(30)19-28(15-8-16-32-2)26(31)23-11-6-7-12-24(23)27/h3-7,9-14H,8,15-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,13,12,14,29,30,21,11,15,28,31,3,4,20,22,9,7,18,2,10,5,27,32,16,25,33,19,8,17,26,23,6/E:(4,5)(9,10)/rA:33nCCCCCSCNCCCCCCCCOCNCCCOCCOCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3968 |
Area: | 675.513 |
Solvation: | -6.49099 |
Coulombic: | -46.7168 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.35 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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