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Chemical ID: 4186960
Chemical ID:
4186960
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)n3c(=O)c(=Cc4ccc(c(c4)OC)OC(=O)C)sc3n2
InChi [?]:
InChI=1/C21H18N2O4S/c1-11-7-15-16(8-12(11)2)23-20(25)19(28-21(23)22-15)10-14-5-6-17(27-13(3)24)18(9-14)26-4/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,25,21,15,16,3,6,19,13,2,7,23,14,4,5,17,18,12,10,27,28,9,24,11,20,22,26/rA:28nCCCCCCCCNCOCCCCCCCCOCOCOCSCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;d23;s23;s12;s9s26;s4d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2566 |
Area: | 591.999 |
Solvation: | -4.54332 |
Coulombic: | -47.856 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.08 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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