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Chemical ID: 6048192

Chemical ID:

6048192

Name [?]:

1-benzyloxycarbonylaminocyclooctane-1-carboxylic acid

SMILES [?]:

c1ccc(cc1)COC(=O)NC2(CCCCCCC2)C(=O)O

InChi [?]:

InChI=1/C17H23NO4/c19-15(20)17(11-7-2-1-3-8-12-17)18-16(21)22-13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2,(H,18,21)(H,19,20)

InChi Info:

AuxInfo=1/1/N:16,15,17,1,2,6,14,18,3,5,13,19,7,4,20,9,12,11,21,22,10,8/E:(2,3)(5,6)(7,8)(9,10)(11,12)(19,20)/rA:22nCCCCCCCOCONCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s12s18;s12;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.68622
Area:	496.052
Solvation:	-2.71508
Coulombic:	-63.5428

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	305.369
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.69
LogP (Chemaxon):	3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value