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Chemical ID: 3962655
Chemical ID:
3962655
Name [?]:
1-(benzylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILES [?]:
c1ccc(cc1)CNC(=O)NC2(CCCCC2)C(=O)O
InChi [?]:
InChI=1/C15H20N2O3/c18-13(19)15(9-5-2-6-10-15)17-14(20)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,19)(H2,16,17,20)
InChi Info:
AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,7,4,18,9,12,8,11,19,20,10/E:(3,4)(5,6)(7,8)(9,10)(18,19)/rA:20nCCCCCCCNCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s12;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00893 |
Area: | 466.112 |
Solvation: | -2.64388 |
Coulombic: | -63.7444 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.331 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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