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Chemical ID: 6497472
Chemical ID:
6497472
Name [?]:
2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-olate
SMILES [?]:
c1cc(cc(c1)F)C2c3ccc(cc3OC(=C2C#N)N)[O-]
InChi [?]:
InChI=1/C16H11FN2O2/c17-10-3-1-2-9(6-10)15-12-5-4-11(20)7-14(12)21-16(19)13(15)8-18/h1-7,15,20H,19H2/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,11,10,4,13,18,3,5,12,9,17,14,8,16,7,19,20,21,15/rA:21cCCCCCCFCCCCCCCOCCCNNO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s11;d12;d9s13;s14;s15;s8d16;s17;t18;s16;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10FN2O2- |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.8551 |
Area: | 443.421 |
Solvation: | -44.9406 |
Coulombic: | -16.7827 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.261 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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