Chemical ID: 5578937

Cn1c2ccccc2c(c(c1=O)C3=NNC(=O)C3=CNc4ncccn4)O
Chemical ID:
5578937
Name [?]:
4-hydroxy-1-methyl-3-[5-oxo-4-(pyrimidin-2-ylaminomethylene)-1H-pyrazol-3-yl]-quinolin-2-one
SMILES [?]:
Cn1c2ccccc2c(c(c1=O)C3=NNC(=O)C3=CNc4ncccn4)O
InChi [?]:
InChI=1/C18H14N6O3/c1-24-12-6-3-2-5-10(12)15(25)13(17(24)27)14-11(16(26)23-22-14)9-21-18-19-7-4-8-20-18/h2-9,25H,1H3,(H,23,26)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,24,7,4,23,25,19,8,18,3,10,13,9,16,11,21,22,26,20,14,15,2,27,17,12/E:(7,8)(19,20)/rA:27nCNCCCCCCCCCOCNNCOCCNCNCCCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s2s10;d11;s10;d13;s14;s15;d16;s13s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N6O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.09483
Area:540.688
Solvation:-4.42236
Coulombic:-73.7154
Bond Count [?]
All:30
Single:19
Double:11
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:362.342
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:1.24
LogP (Chemaxon):1.4

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Descriptor Annotations

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