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Chemical ID: 5414020
Chemical ID:
5414020
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCc5cccc(c5)Oc6ccccc6
InChi [?]:
InChI=1/C28H20N4O2S/c33-26-24-16-7-8-17-25(24)32-27(31(26)21-11-3-1-4-12-21)29-30-28(32)35-19-20-10-9-15-23(18-20)34-22-13-5-2-6-14-22/h1-18H,19H2
InChi Info:
AuxInfo=1/0/N:1,33,2,6,32,34,12,13,25,24,3,5,31,35,26,11,14,28,22,23,4,30,27,10,15,8,17,20,18,19,7,16,9,29,21/E:(3,4)(5,6)(11,12)(13,14)/rA:35nCCCCCCNCOCCCCCCNCNNCSCCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s18;s16d19;s20;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H20N4O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4153 |
Area: | 695.554 |
Solvation: | -2.97355 |
Coulombic: | -42.3887 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 476.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.75 |
LogP (Chemaxon): | 6.23 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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