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Chemical ID: 4806444
Chemical ID:
4806444
Name [?]:
None
SMILES [?]:
CC1(Cc2c(sc3c2c(=O)n(nn3)Cc4ccc(cc4Cl)Cl)CO1)C
InChi [?]:
InChI=1/C17H15Cl2N3O2S/c1-17(2)6-11-13(8-24-17)25-15-14(11)16(23)22(21-20-15)7-9-3-4-10(18)5-12(9)19/h3-5H,6-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,16,17,19,3,14,23,15,18,4,20,5,8,7,9,2,22,21,13,12,11,10,24,6/E:(1,2)/rA:25nCCCCCSCCCONNNCCCCCCCClClCOC/rB:s1;s2;s3;d4;s5;s6;s4d7;s8;d9;s9;s11;s7d12;s11;s14;s15;d16;s17;d18;d15s19;s20;s18;s5;s2s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15Cl2N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.874 |
Area: | 551.116 |
Solvation: | -2.9039 |
Coulombic: | -24.7955 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 396.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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