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Chemical ID: 4168970
Chemical ID:
4168970
Name [?]:
None
SMILES [?]:
CN1c2ccccc2Oc3c1cc(nn3)Cl
InChi [?]:
InChI=1/C11H8ClN3O/c1-15-7-4-2-3-5-9(7)16-11-8(15)6-10(12)13-14-11/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,12,3,11,8,13,10,16,14,15,2,9/rA:16nCNCCCCCCOCCCCNNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8ClN3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60523 |
Area: | 383.27 |
Solvation: | -1.97653 |
Coulombic: | -21.0708 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 233.654 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.73 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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