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Chemical ID: 6179676
Chemical ID:
6179676
Name [?]:
1,2,2-trimethyl-3-[(1-methyl-2-phenyl-ethyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILES [?]:
CC(Cc1ccccc1)NC(=O)C2CCC(C2(C)C)(C)C(=O)O
InChi [?]:
InChI=1/C19H27NO3/c1-13(12-14-8-6-5-7-9-14)20-16(21)15-10-11-19(4,17(22)23)18(15,2)3/h5-9,13,15H,10-12H2,1-4H3,(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,7,6,8,5,9,14,15,3,2,4,13,11,21,17,16,10,12,22,23/E:(2,3)(6,7)(8,9)(22,23)/rA:23cCCCCCCCCCNCOCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;d11;s11;s13;s14;s15;s13s16;s17;s17;s16;s16;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.11158 |
Area: | 487.976 |
Solvation: | -3.08781 |
Coulombic: | -49.2465 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.423 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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