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Chemical ID: 4842285
Chemical ID:
4842285
Name [?]:
None
SMILES [?]:
CCCCn1c2ccc(cc2c3c1nc4ccccc4n3)Cl
InChi [?]:
InChI=1/C18H16ClN3/c1-2-3-10-22-16-9-8-12(19)11-13(16)17-18(22)21-15-7-5-4-6-14(15)20-17/h4-9,11H,2-3,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,18,17,19,16,8,7,4,10,9,11,20,15,6,12,13,22,21,14,5/rA:22nCCCCNCCCCCCCCNCCCCCCNCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3332 |
Area: | 507.064 |
Solvation: | -1.34338 |
Coulombic: | -21.4492 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.793 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.05 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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