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Chemical ID: 6465831
Chemical ID:
6465831
Name [?]:
None
SMILES [?]:
CCC1=CC2Cc3c(c(c4cc(ccc4n3)Cl)N)C(C2)C1
InChi [?]:
InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,4,21,20,6,11,3,5,19,12,10,15,7,8,9,17,18,16/rA:21cCCCCCCCCCCCCCCCNClNCCC/rB:s1;s2;d3;s4;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;s9;s8;s5s19;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1943 |
Area: | 460.284 |
Solvation: | -1.31277 |
Coulombic: | -23.6924 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 298.81 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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