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Chemical ID: 6402070
Chemical ID:
6402070
Name [?]:
methyl 6-amino-5-cyano-2-methyl-4-(5-methyl-4-nitro-2-thienyl)-4H-pyran-3-carboxylate
SMILES [?]:
Cc1c(cc(s1)C2C(=C(OC(=C2C(=O)OC)C)N)C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H13N3O5S/c1-6-11(14(18)21-3)12(8(5-15)13(16)22-6)10-4-9(17(19)20)7(2)23-10/h4,12H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,16,4,19,11,2,8,3,5,12,7,9,13,20,18,21,14,22,23,15,10,6/E:(19,20)/CRV:17.5/rA:23cCCCCCSCCCOCCCOOCCNCNN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11;s9;s8;t19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N3O5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.6989 |
Area: | 495.38 |
Solvation: | -7.68559 |
Coulombic: | -56.2883 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.336 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.03 |
LogP (Chemaxon): | 0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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