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Chemical ID: 4888318
Chemical ID:
4888318
Name [?]:
4-[7-(3-chlorophenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-4-yl]benzene-1,2-diol
SMILES [?]:
c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)O)O
InChi [?]:
InChI=1/C16H11ClN4O2S/c17-11-3-1-2-10(6-11)15-18-19-16-21(15)20-12(8-24-16)9-4-5-13(22)14(23)7-9/h1-7,22-23H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,4,22,15,17,3,5,14,20,21,8,11,7,9,10,13,12,24,23,16/rA:24nCCCCCCClCNNCNNCCSCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10028 |
Area: | 515.418 |
Solvation: | -3.78517 |
Coulombic: | -45.0347 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 358.803 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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