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Chemical ID: 7079713
Chemical ID:
7079713
Name [?]:
None
SMILES [?]:
CCN(CC)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)SC
InChi [?]:
InChI=1/C24H25ClN2O3S/c1-4-26(5-2)12-13-27-21(15-6-9-17(31-3)10-7-15)20-22(28)18-14-16(25)8-11-19(18)30-23(20)24(27)29/h6-11,14,21H,4-5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,31,2,4,25,29,16,26,28,17,6,7,14,24,15,27,13,18,10,9,11,20,21,23,3,8,12,22,19,30/E:(1,2)(4,5)(6,7)(9,10)/rA:31cCCNCCCCNCCCOCCCCCCOCCOClCCCCCCSC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN2O3S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6788 |
Area: | 692.287 |
Solvation: | -3.62835 |
Coulombic: | -41.6447 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 456.986 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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