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Chemical ID: 4245204
Chemical ID:
4245204
Name [?]:
None
SMILES [?]:
CC(C)CCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C25H22N2O4S/c1-15(2)10-12-30-17-7-5-6-16(14-17)21-20-22(28)18-8-3-4-9-19(18)31-23(20)24(29)27(21)25-26-11-13-32-25/h3-9,11,13-15,21H,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,19,20,9,10,8,18,21,4,30,5,31,12,2,11,7,17,22,14,13,15,24,25,28,29,27,16,26,6,23,32/E:(1,2)/rA:32cCCCCCOCCCCCCCCCOCCCCCCOCCONCNCCS/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7081 |
Area: | 660.357 |
Solvation: | -4.80086 |
Coulombic: | -48.5784 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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