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Chemical ID: 4635491
Chemical ID:
4635491
Name [?]:
4-nitro-2-[(2,3,4,5,6-pentafluorophenyl)aminomethyl]phenol
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])CNc2c(c(c(c(c2F)F)F)F)F)O
InChi [?]:
InChI=1/C13H7F5N2O3/c14-8-9(15)11(17)13(12(18)10(8)16)19-4-5-3-6(20(22)23)1-2-7(5)21/h1-3,19,21H,4H2
InChi Info:
AuxInfo=1/0/N:1,2,5,10,4,6,3,15,14,16,13,17,12,20,21,19,22,18,11,7,23,8,9/E:(9,10)(11,12)(15,16)(17,18)(22,23)/CRV:20.5/rA:23nCCCCCCN+OO-CNCCCCCCFFFFFO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;d13;s14;d15;d12s16;s17;s16;s15;s14;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7F5N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.26768 |
Area: | 461.786 |
Solvation: | -12.8123 |
Coulombic: | -51.5544 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.198 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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