Chemical ID: 4890688

CC1CCCC(=CNc2ccc3c(c2)OCO3)C1=O
Chemical ID:
4890688
Name [?]:
2-(benzo[1,3]dioxol-5-ylaminomethylene)-6-methyl-cyclohexan-1-one
SMILES [?]:
CC1CCCC(=CNc2ccc3c(c2)OCO3)C1=O
InChi [?]:
InChI=1/C15H17NO3/c1-10-3-2-4-11(15(10)17)8-16-12-5-6-13-14(7-12)19-9-18-13/h5-8,10,16H,2-4,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,10,11,14,7,16,2,6,9,12,13,18,8,19,17,15/rA:19cCCCCCCCNCCCCCCOCOCO/rB:s1;s2;s3;s4;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s2s6;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17NO3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:7.848
Area:447.022
Solvation:-3.32755
Coulombic:-35.3369
Bond Count [?]
All:21
Single:16
Double:5
Rotors:2
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:259.3
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.29
LogP (Chemaxon):3.26

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