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Chemical ID: 4759754
Chemical ID:
4759754
Name [?]:
8-hydroxypyrene-1,3,6-trisulfonate
SMILES [?]:
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChi [?]:
InChI=1/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
InChi Info:
AuxInfo=1/1/N:1,2,15,16,12,5,10,14,3,7,11,13,4,6,9,8,21,18,19,20,27,28,29,23,24,25,17,26,22/E:(18,19,20)(21,22,23)(24,25,26)/CRV:27.6,28.6,29.6/rA:29nCCCCCCCCCCCCCCCCSOOO-OSOOO-SOOO-/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s10;d11;s12;s9d13;s14;s7d15;s13;d17;d17;s17;s11;s6;d22;d22;s22;s4;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H7O10S3-3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -158.405 |
Area: | 555.378 |
Solvation: | -172.289 |
Coulombic: | 89.1792 |
Bond Count [?]
All: | 32 |
Single: | 18 |
Double: | 14 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 455.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 0.32 |
LogP (Chemaxon): | 0.49 |
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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