Chemical ID: 6782736

c1ccc2c(c1)N(C(=O)CO2)CC(=O)NCCC[NH+]3CCCCC3
Chemical ID:
6782736
Name [?]:
2-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-N-[3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propyl]acetamide
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CC(=O)NCCC[NH+]3CCCCC3
InChi [?]:
InChI=1/C18H25N3O3/c22-17(19-9-6-12-20-10-4-1-5-11-20)13-21-15-7-2-3-8-16(15)24-14-18(21)23/h2-3,7-8H,1,4-6,9-14H2,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:22,1,2,21,23,17,6,3,16,20,24,18,12,10,5,4,13,8,15,19,7,14,9,11/E:(4,5)(10,11)/rA:24nCCCCCCNCOCOCCONCCCN+CCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;d13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H26N3O3+
All Atoms:50
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-20.2266
Area:553.647
Solvation:-34.0678
Coulombic:-15.776
Bond Count [?]
All:26
Single:21
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:332.417
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.04
LogP (Chemaxon):0.28

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue