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Chemical ID: 6670517
Chemical ID:
6670517
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)n3c(n2)C(CCCC3)Cl
InChi [?]:
InChI=1/C13H13ClN2O/c14-10-6-3-4-8-16-12(10)15-11-7-2-1-5-9(11)13(16)17/h1-2,5,7,10H,3-4,6,8H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,6,13,3,16,5,12,4,10,7,17,11,9,8/rA:17cCCCCCCCONCNCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;s14;s9s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13ClN2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.18221 |
Area: | 396.706 |
Solvation: | -1.73543 |
Coulombic: | -24.0797 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 248.708 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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