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Chemical ID: 6284060
Chemical ID:
6284060
Name [?]:
N-(3-ethyl-6-nitro-benzothiazol-2-ylidene)-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H13N3O5S/c1-2-21-14-8-7-12(22(25)26)10-16(14)28-19(21)20-17(23)13-9-11-5-3-4-6-15(11)27-18(13)24/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,20,18,21,6,5,16,8,17,7,15,4,22,9,13,24,11,12,3,26,14,25,27,28,23,10/E:(25,26)/CRV:22.5/rA:28nCCNCCCCCCSCNCOCCCCCCCCOCON+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;d24;s7;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13N3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.2271 |
Area: | 564.856 |
Solvation: | -8.8943 |
Coulombic: | -52.4846 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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