Chemical ID: 4740629

CC(=O)C(=CNC1CCCCNC1=O)C(=O)C
Chemical ID:
4740629
Name [?]:
3-[(2-oxoazepan-3-yl)aminomethylene]pentane-2,4-dione
SMILES [?]:
CC(=O)C(=CNC1CCCCNC1=O)C(=O)C
InChi [?]:
InChI=1/C12H18N2O3/c1-8(15)10(9(2)16)7-14-11-5-3-4-6-13-12(11)17/h7,11,14H,3-6H2,1-2H3,(H,13,17)
InChi Info:
AuxInfo=1/1/N:1,17,9,10,8,11,5,2,15,4,7,13,12,6,3,16,14/E:(1,2)(8,9)(15,16)/rA:17cCCOCCNCCCCCNCOCOC/rB:s1;d2;s2;d4;s5;s6;s7;s8;s9;s10;s11;s7s12;d13;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N2O3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:5.89668
Area:426.424
Solvation:-4.76392
Coulombic:-45.4978
Bond Count [?]
All:17
Single:13
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:238.283
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.49
LogP (Chemaxon):0.29

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Descriptor Annotations

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