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Chemical ID: 7429338
Chemical ID:
7429338
Name [?]:
None
SMILES [?]:
CC(C)C(C(=O)NC1CCCC1)NC(=O)C2C(SC3N2C(=O)c4c3cccc4)(C)C
InChi [?]:
InChI=1/C23H31N3O3S/c1-13(2)17(19(27)24-14-9-5-6-10-14)25-20(28)18-23(3,4)30-22-16-12-8-7-11-15(16)21(29)26(18)22/h7-8,11-14,17-18,22H,5-6,9-10H2,1-4H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,29,30,10,11,27,26,9,12,28,25,2,8,23,24,4,16,5,14,21,19,17,7,13,20,6,15,22,18/E:(1,2)(3,4)(5,6)(9,10)/rA:30cCCCCCONCCCCCNCOCCSCNCOCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s8s11;s4;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s19s23;d24;s25;d26;d23s27;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O3S |
All Atoms: | 61 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.5101 |
Area: | 636.56 |
Solvation: | -3.40393 |
Coulombic: | -63.5152 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.577 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.51 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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