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Chemical ID: 4701330
Chemical ID:
4701330
Name [?]:
None
SMILES [?]:
c1cc2c(cc3c(c2nc1)OCN(C3)Cc4ccc(c(c4)Cl)Cl)Cl
InChi [?]:
InChI=1/C18H13Cl3N2O/c19-14-4-3-11(6-16(14)21)8-23-9-12-7-15(20)13-2-1-5-22-17(13)18(12)24-10-23/h1-7H,8-10H2
InChi Info:
AuxInfo=1/0/N:1,2,17,18,10,21,5,15,14,12,16,6,3,19,4,20,8,7,23,24,22,9,13,11/rA:24cCCCCCCCCNCOCNCCCCCCCCClClCl/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s7;s11;s12;s6s13;s13;s15;s16;d17;s18;d19;d16s20;s20;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13Cl3N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.96408 |
Area: | 553.396 |
Solvation: | -3.87083 |
Coulombic: | -19.5905 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 379.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.29 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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