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Chemical ID: 4501273
Chemical ID:
4501273
Name [?]:
None
SMILES [?]:
c1cc(ccc1c2csc3c2C(=O)N4CCCC4N3)Cl
InChi [?]:
InChI=1/C15H13ClN2OS/c16-10-5-3-9(4-6-10)11-8-20-14-13(11)15(19)18-7-1-2-12(18)17-14/h3-6,8,12,17H,1-2,7H2
InChi Info:
AuxInfo=1/0/N:16,17,1,5,2,4,15,8,6,3,7,18,11,10,12,20,19,14,13,9/E:(3,4)(5,6)/rA:20cCCCCCCCCSCCCONCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s15;s16;s14s17;s10s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.63059 |
Area: | 459.267 |
Solvation: | -1.85108 |
Coulombic: | -30.5866 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 304.795 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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