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Chemical ID: 7975778
Chemical ID:
7975778
Name [?]:
2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILES [?]:
Cc1ccccc1OCCOc2ccc3ccccc3c2C(=S)N
InChi [?]:
InChI=1/C20H19NO2S/c1-14-6-2-5-9-17(14)22-12-13-23-18-11-10-15-7-3-4-8-16(15)19(18)20(21)24/h2-11H,12-13H2,1H3,(H2,21,24)
InChi Info:
AuxInfo=1/1/N:1,4,17,18,5,3,16,19,6,14,13,9,10,2,15,20,7,12,21,22,24,8,11,23/rA:24nCCCCCCCOCCOCCCCCCCCCCCSN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s21;d22;s22;/rC:.0896,1.9369,.0589;.1742,.4346,-.0242;.2263,-.1878,-1.2567;.3034,-1.566,-1.3336;.329,-2.325,-.1779;.2775,-1.7076,1.0565;.2054,-.3242,1.1365;.1552,.2857,2.3499;.1927,-.7494,3.3344;.139,-.1271,4.7311;-1.12,.5235,4.9145;-1.1094,1.0529,6.1626;.0158,.8955,6.9734;.0699,1.4093,8.2293;-1.0174,2.1256,8.7625;-.9707,2.6614,10.0604;-2.0417,3.3496,10.5443;-3.1856,3.5316,9.7716;-3.2644,3.0251,8.5081;-2.1818,2.3125,7.9796;-2.2215,1.7572,6.6271;-3.4068,1.9328,5.7782;-4.6495,.7553,5.7888;-3.5163,3.0211,4.9907;
Chemical Details
Atom Count
Formula: | C20H19NO2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68311 |
Area: | 554.758 |
Solvation: | -4.18584 |
Coulombic: | -34.5721 |
Bond Count [?]
All: | 45 |
Single: | 36 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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