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Chemical ID: 4757820
Chemical ID:
4757820
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c(c(c(=O)[nH]3)C#N)c4ccccc4Cl)CO2
InChi [?]:
InChI=1/C19H11ClN2O2/c20-15-7-3-1-5-11(15)17-13(9-21)19(23)22-18-12-6-2-4-8-16(12)24-10-14(17)18/h1-8H,10H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:18,1,19,2,17,6,20,3,14,23,16,5,10,8,21,4,9,7,11,22,15,13,12,24/rA:24nCCCCCCCCCCCONCNCCCCCCClCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s10;d11;s7s11;s10;t14;s9;s16;d17;s18;d19;d16s20;s21;s8;s4s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H11ClN2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31344 |
Area: | 496.284 |
Solvation: | -3.09367 |
Coulombic: | -34.0835 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 334.756 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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