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Chemical ID: 6270630
Chemical ID:
6270630
Name [?]:
None
SMILES [?]:
COCCn1c2ccccc2sc1=NC(=O)c3cc4c5ccccc5ccc4oc3=O
InChi [?]:
InChI=1/C24H18N2O4S/c1-29-13-12-26-19-8-4-5-9-21(19)31-24(26)25-22(27)18-14-17-16-7-3-2-6-15(16)10-11-20(17)30-23(18)28/h2-11,14H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,8,9,24,21,7,10,26,27,4,3,18,25,20,19,17,6,28,11,15,30,13,14,5,16,31,2,29,12/rA:31nCOCCNCCCCCCSCNCOCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;d17;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;d19s27;s28;s17s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3252 |
Area: | 605.613 |
Solvation: | -4.81514 |
Coulombic: | -51.2421 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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