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Chemical ID: 3955100
Chemical ID:
3955100
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1)OC)NC(=O)CSc2c3c(c4cc5ccccc5nc4s3)ncn2
InChi [?]:
InChI=1/C23H18N4O3S2/c1-29-15-8-14(9-16(10-15)30-2)26-19(28)11-31-23-21-20(24-12-25-23)17-7-13-5-3-4-6-18(13)27-22(17)32-21/h3-10,12H,11H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,23,24,22,25,20,4,6,8,14,31,21,5,3,7,19,26,12,18,17,28,16,30,32,11,27,13,2,9,15,29/E:(1,2)(8,9)(15,16)(29,30)/rA:32nCOCCCCCCOCNCOCSCCCCCCCCCCCNCSNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;s16;d17;s18;s19;d20;s21;d22;s23;d24;s21s25;d26;d19s27;s17s28;s18;d30;d16s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4O3S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9733 |
Area: | 678.052 |
Solvation: | -5.97803 |
Coulombic: | -50.7826 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.26 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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