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Chemical ID: 7044469
Chemical ID:
7044469
Name [?]:
3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CC1(C(CCC1(C)C(=O)O)(C)C(=O)Nc2ccc(c(c2)Cl)Cl)C
InChi [?]:
InChI=1/C17H21Cl2NO3/c1-15(2)16(3,7-8-17(15,4)14(22)23)13(21)20-10-5-6-11(18)12(19)9-10/h5-6,9H,7-8H2,1-4H3,(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,11,7,16,17,4,5,20,15,18,19,12,8,2,3,6,22,21,14,13,9,10/E:(1,2)(22,23)/rA:23cCCCCCCCCOOCCONCCCCCCClClC/rB:s1;s2;s3;s4;s2s5;s6;s6;d8;s8;s3;s3;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21Cl2NO3 |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4515 |
Area: | 520.791 |
Solvation: | -2.56826 |
Coulombic: | -49.1239 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.259 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.01 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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