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Chemical ID: 4841981
Chemical ID:
4841981
Name [?]:
None
SMILES [?]:
CC(C)Cn1c2ccc(cc2c3c1nc4ccccc4n3)Cl
InChi [?]:
InChI=1/C18H16ClN3/c1-11(2)10-22-16-8-7-12(19)9-13(16)17-18(22)21-15-6-4-3-5-14(15)20-17/h3-9,11H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,17,19,16,8,7,10,4,2,9,11,20,15,6,12,13,22,21,14,5/E:(1,2)/rA:22nCCCCNCCCCCCCCNCCCCCCNCl/rB:s1;s2;s2;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: | 11.0262 |
Area: | 493.967 |
Solvation: | -1.32299 |
Coulombic: | -21.4293 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 309.793 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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