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Chemical ID: 6577693
Chemical ID:
6577693
Name [?]:
azepan-1-ylcarbonylmethyl benzoate
SMILES [?]:
c1ccc(cc1)C(=O)OCC(=O)N2CCCCCC2
InChi [?]:
InChI=1/C15H19NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChi Info:
AuxInfo=1/0/N:16,17,1,2,6,15,18,3,5,14,19,10,4,11,7,13,12,8,9/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:19nCCCCCCCOOCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81321 |
Area: | 461.88 |
Solvation: | -2.73379 |
Coulombic: | -37.9394 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 261.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.49 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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