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Chemical ID: 5274032
Chemical ID:
5274032
Name [?]:
None
SMILES [?]:
CC1(Cc2c(cc3c4c(c(=O)n(cn4)CCOC)sc3n2)CO1)C
InChi [?]:
InChI=1/C17H19N3O3S/c1-17(2)7-12-10(8-23-17)6-11-13-14(24-15(11)19-12)16(21)20(9-18-13)4-5-22-3/h6,9H,4-5,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,18,15,16,6,3,22,13,5,7,4,8,9,20,10,2,14,21,12,11,17,23,19/E:(1,2)/rA:24nCCCCCCCCCCONCNCCOCSCNCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;s10;s12;s8d13;s12;s15;s16;s17;s9;d7s19;d4s20;s5;s2s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65287 |
Area: | 525.693 |
Solvation: | -4.48946 |
Coulombic: | -42.3031 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 345.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.69 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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