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Chemical ID: 4377582
Chemical ID:
4377582
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3CC(=NN3C(O2)c4ccccc4Cl)c5ccco5
InChi [?]:
InChI=1/C20H15ClN2O2/c21-15-8-3-1-6-13(15)20-23-17(14-7-2-4-9-18(14)25-20)12-16(22-23)19-10-5-11-24-19/h1-11,17,20H,12H2
InChi Info:
AuxInfo=1/0/N:16,1,17,2,23,15,6,18,3,22,24,8,14,5,19,9,7,4,21,12,20,10,11,25,13/rA:25cCCCCCCCCCNNCOCCCCCCClCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s7s10;s11;s4s12;s12;s14;d15;s16;d17;d14s18;s19;s9;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClN2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.1697 |
Area: | 529.1 |
Solvation: | -3.05781 |
Coulombic: | -24.4786 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 350.798 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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