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Chemical ID: 5578981
Chemical ID:
5578981
Name [?]:
4-hydroxy-1-methyl-3-(5-oxo-4-pyrimidin-2-ylaminoimino-1H-pyrazol-3-yl)-quinolin-2-one
SMILES [?]:
Cn1c2ccccc2c(c(c1=O)C3=NNC(=O)C3=NNc4ncccn4)O
InChi [?]:
InChI=1/C17H13N7O3/c1-24-10-6-3-2-5-9(10)14(25)11(16(24)27)12-13(15(26)22-20-12)21-23-17-18-7-4-8-19-17/h2-8,25H,1H3,(H,18,19,23)(H,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,6,5,24,7,4,23,25,8,3,10,13,18,9,16,11,21,22,26,14,19,15,20,2,27,17,12/E:(7,8)(18,19)/rA:27nCNCCCCCCCCCOCNNCOCNNCNCCCNO/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: | C17H13N7O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72509 |
Area: | 535.824 |
Solvation: | -4.67051 |
Coulombic: | -73.1104 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 363.331 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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