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Chemical ID: 5013174
Chemical ID:
5013174
Name [?]:
2-(cyclohexylaminomethyl)benzene-1,4-diol
SMILES [?]:
c1cc(c(cc1O)CNC2CCCCC2)O
InChi [?]:
InChI=1/C13H19NO2/c15-12-6-7-13(16)10(8-12)9-14-11-4-2-1-3-5-11/h6-8,11,14-16H,1-5,9H2
InChi Info:
AuxInfo=1/0/N:13,12,14,11,15,1,2,5,8,4,10,6,3,9,7,16/E:(2,3)(4,5)/rA:16nCCCCCCOCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;s10;s11;s12;s13;s10s14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65566 |
Area: | 408.324 |
Solvation: | -2.55244 |
Coulombic: | -41.7432 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.296 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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