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Chemical ID: 7044490
Chemical ID:
7044490
Name [?]:
3-azepan-1-ylcarbonyl-1,2,2,3-tetramethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CC1(C(CCC1(C)C(=O)O)(C)C(=O)N2CCCCCC2)C
InChi [?]:
InChI=1/C17H29NO3/c1-15(2)16(3,9-10-17(15,4)14(20)21)13(19)18-11-7-5-6-8-12-18/h5-12H2,1-4H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,11,7,17,18,16,19,4,5,15,20,12,8,2,3,6,14,13,9,10/E:(1,2)(5,6)(7,8)(11,12)(20,21)/rA:21cCCCCCCCCOOCCONCCCCCCC/rB:s1;s2;s3;s4;s2s5;s6;s6;d8;s8;s3;s3;d12;s12;s14;s15;s16;s17;s18;s14s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H29NO3 |
All Atoms: | 50 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.82342 |
Area: | 445.271 |
Solvation: | -2.30836 |
Coulombic: | -44.1517 |
Bond Count [?]
All: | 22 |
Single: | 20 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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