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Chemical ID: 7044513
Chemical ID:
7044513
Name [?]:
3-[(3-chlorophenyl)carbamoyl]-1,2,2,3-tetramethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CC1(C(CCC1(C)C(=O)O)(C)C(=O)Nc2cccc(c2)Cl)C
InChi [?]:
InChI=1/C17H22ClNO3/c1-15(2)16(3,8-9-17(15,4)14(21)22)13(20)19-12-7-5-6-11(18)10-12/h5-7,10H,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,22,11,7,17,18,16,4,5,20,19,15,12,8,2,3,6,21,14,13,9,10/E:(1,2)(21,22)/rA:22cCCCCCCCCOOCCONCCCCCCClC/rB:s1;s2;s3;s4;s2s5;s6;s6;d8;s8;s3;s3;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22ClNO3 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.79628 |
Area: | 493.336 |
Solvation: | -2.53713 |
Coulombic: | -49.126 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.814 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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