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Chemical ID: 6409137
Chemical ID:
6409137
Name [?]:
2-hydroxy-4-(4-pentoxyphenyl)imino-naphthalen-1-one
SMILES [?]:
CCCCCOc1ccc(cc1)N=C2C=C(C(=O)c3c2cccc3)O
InChi [?]:
InChI=1/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)22-19-14-20(23)21(24)18-8-5-4-7-17(18)19/h4-5,7-12,14,23H,2-3,6,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,22,23,4,21,24,9,11,8,12,5,15,10,7,20,19,14,16,17,13,25,18,6/E:(9,10)(11,12)/rA:25nCCCCCOCCCCCCNCCCCOCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s16;d17;s17;s14s19;d20;s21;d22;d19s23;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75852 |
Area: | 570.017 |
Solvation: | -4.4919 |
Coulombic: | -39.2934 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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