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Chemical ID: 4841896
Chemical ID:
4841896
Name [?]:
None
SMILES [?]:
CC(C)CCn1c2ccc(cc2c3c1nc4ccccc4n3)Cl
InChi [?]:
InChI=1/C19H18ClN3/c1-12(2)9-10-23-17-8-7-13(20)11-14(17)18-19(23)22-16-6-4-3-5-15(16)21-18/h3-8,11-12H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,19,18,20,17,9,8,4,5,11,2,10,12,21,16,7,13,14,23,22,15,6/E:(1,2)/rA:23nCCCCCNCCCCCCCCNCCCCCCNCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7738 |
Area: | 524.875 |
Solvation: | -1.34803 |
Coulombic: | -21.7137 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.819 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.56 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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