Chemical ID: 4624351

CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4cccc(c4)O
Chemical ID:
4624351
Name [?]:
8-(3-hydroxyphenyl)-2-methyl-5-phenyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4cccc(c4)O
InChi [?]:
InChI=1/C19H17N3O3/c1-21-15-11-22(13-8-5-9-14(23)10-13)18(24)16(15)17(20-19(21)25)12-6-3-2-4-7-12/h2-10,17,23H,11H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,21,10,14,20,22,24,18,9,19,23,3,4,5,15,7,6,2,17,25,16,8/E:(3,4)(6,7)/rA:25cCNCCCNCOCCCCCCCONCCCCCCCO/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s4;d15;s15;s3s17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17N3O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:9.16908
Area:517.49
Solvation:-3.76816
Coulombic:-63.5176
Bond Count [?]
All:28
Single:19
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:335.357
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.29
LogP (Chemaxon):0.94

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