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Chemical ID: 5014452
Chemical ID:
5014452
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)N=Cc4ccccc4
InChi [?]:
InChI=1/C18H14N4O3/c1-25-12-7-8-14-13(9-12)15-16(20-14)17(23)22(18(24)21-15)19-10-11-5-3-2-4-6-11/h2-10,20H,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,4,5,8,19,20,3,7,6,9,10,12,15,18,11,17,14,13,16,2/E:(3,4)(5,6)/rA:25nCOCCCCCCCCNCONCONNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;d12;s12;s14;d15;s9s15;s14;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21505 |
Area: | 500.208 |
Solvation: | -4.29016 |
Coulombic: | -57.8087 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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