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Chemical ID: 4910719
Chemical ID:
4910719
Name [?]:
None
SMILES [?]:
CC1=CC(=O)N2Cc3cc(ccc3N=C2N1)Cl
InChi [?]:
InChI=1/C12H10ClN3O/c1-7-4-11(17)16-6-8-5-9(13)2-3-10(8)15-12(16)14-7/h2-5H,6H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,12,3,9,7,2,8,10,13,4,15,17,16,14,6,5/rA:17nCCCCONCCCCCCCNCNCl/rB:s1;d2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s6d14;s2s15;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10ClN3O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15728 |
Area: | 406.861 |
Solvation: | -2.01426 |
Coulombic: | -33.5869 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 247.68 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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