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Chemical ID: 6023399
Chemical ID:
6023399
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-isopropyl-adamantane-1-carboxamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C28H35FN2O2S/c1-19(2)31(27(33)28-13-21-10-22(14-28)12-23(11-21)15-28)18-26(32)30(17-25-4-3-9-34-25)16-20-5-7-24(29)8-6-20/h3-9,19,21-23H,10-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,11,15,12,14,21,28,31,33,30,26,34,9,17,5,2,10,29,27,32,13,18,6,23,25,16,8,4,7,24,22/E:(1,2)(5,6)(7,8)(10,11,12)(13,14,15)(21,22,23)/rA:34nCCCNCCONCCCCCCCFCCCCCSCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s4;d23;s23;s25;s26;s27;s28;s25s29;s29;s31;s27s32;s25s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6726 |
Area: | 630.515 |
Solvation: | -4.09028 |
Coulombic: | -39.1885 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.654 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.65 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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