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Chemical ID: 5669551
Chemical ID:
5669551
Name [?]:
None
SMILES [?]:
CC(=O)N=c1c2c(c3ccccc3oc2=O)nc([nH]1)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C19H12ClN3O3/c1-10(24)21-18-15-16(13-4-2-3-5-14(13)26-19(15)25)22-17(23-18)11-6-8-12(20)9-7-11/h2-9H,1H3,(H,21,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,11,9,12,21,25,22,24,2,20,23,8,13,6,7,18,5,15,26,4,17,19,3,16,14/E:(6,7)(8,9)/rA:26nCCONCCCCCCCCCOCONCNCCCCCCCl/rB:s1;d2;s2;w4;s5;d6;s7;s8;d9;s10;d11;d8s12;s13;s6s14;d15;s7;d17;s5s18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12ClN3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.644 |
Area: | 539.273 |
Solvation: | -2.83785 |
Coulombic: | -51.6125 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 365.77 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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