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Chemical ID: 4476827
Chemical ID:
4476827
Name [?]:
1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-3,6-dihydropyrimidin-2-one
SMILES [?]:
c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O
InChi [?]:
InChI=1/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,6,3,9,8,19,14,18,10,5,4,12,11,7,20,23,13,21,22/E:(22,23)/CRV:19.5/rA:23nCCCCCCNCCCNCOCCCCCCN+OO-O/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s7s11;d12;s10;s14;d15;s16;d17;d14s18;s18;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.40153 |
Area: | 499.579 |
Solvation: | -9.08795 |
Coulombic: | -57.5521 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.292 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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