Chemical ID: 4569412

c1ccc(cc1)N2c3c4ccccc4[nH]c3CN(CC2=O)C=O
Chemical ID:
4569412
Name [?]:
None
SMILES [?]:
c1ccc(cc1)N2c3c4ccccc4[nH]c3CN(CC2=O)C=O
InChi [?]:
InChI=1/C18H15N3O2/c22-12-20-10-16-18(14-8-4-5-9-15(14)19-16)21(17(23)11-20)13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,3,5,10,13,17,19,22,4,9,14,16,20,8,15,18,7,23,21/E:(2,3)(6,7)/rA:23nCCCCCCNCCCCCCCNCCNCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d8s15;s16;s17;s18;s7s19;d20;s18;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:8.14596
Area:477.375
Solvation:-3.78841
Coulombic:-43.2165
Bond Count [?]
All:26
Single:17
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:305.331
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.24
LogP (Chemaxon):1.79

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