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Chemical ID: 6710951
Chemical ID:
6710951
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCC(=O)[O-]
InChi [?]:
InChI=1/C18H14N4O2S/c23-15(24)11-25-18-19-17-16(20-21-18)13-8-4-5-9-14(13)22(17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,3,5,13,10,7,22,4,14,9,23,15,16,18,17,20,19,8,24,25,21/E:(2,3)(6,7)(23,24)/rA:25nCCCCCCCNCCCCCCCCNCNNSCCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N4O2S- |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.5076 |
Area: | 542.311 |
Solvation: | -44.0654 |
Coulombic: | -20.4756 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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