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Chemical ID: 6238308
Chemical ID:
6238308
Name [?]:
None
SMILES [?]:
CCCCc1ccc(cc1)NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2c5cccc(c5)Cl
InChi [?]:
InChI=1/C28H25ClN4O2S/c1-2-3-7-18-12-14-20(15-13-18)30-24(34)17-36-28-32-25-22-10-4-5-11-23(22)31-26(25)27(35)33(28)21-9-6-8-19(29)16-21/h4-6,8-16,31H,2-3,7,17H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,3,21,22,32,4,33,31,20,23,6,10,7,9,35,14,5,34,8,30,19,24,12,18,26,27,16,36,11,25,17,29,13,28,15/E:(12,13)(14,15)/rA:36nCCCCCCCCCCNCOCSCNCCCCCCCNCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s26;d27;s16s27;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25ClN4O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.856 |
Area: | 775.279 |
Solvation: | -3.52597 |
Coulombic: | -58.3458 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 517.043 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.78 |
LogP (Chemaxon): | 7.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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