Chemical ID: 7977664

CCCCCOc1c(cc(cc1Cl)C#N)OC
Chemical ID:
7977664
Name [?]:
3-chloro-5-methoxy-4-pentoxy-benzonitrile
SMILES [?]:
CCCCCOc1c(cc(cc1Cl)C#N)OC
InChi [?]:
InChI=1/C13H16ClNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,4,5,11,9,14,10,12,8,7,13,15,16,6/rA:17nCCCCCOCCCCCCClCNOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s10;t14;s8;s16;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;.7628,-2.0407,1.2331;1.5028,-2.5476,2.4727;1.5222,-3.9764,2.4648;2.1885,-4.3663,3.5829;3.5704,-4.5427,3.5427;4.2499,-4.9387,4.6785;3.5487,-5.1616,5.8669;2.1636,-4.9831,5.901;1.4919,-4.5825,4.7645;-.2292,-4.3605,4.8084;4.2485,-5.5726,7.0468;4.8036,-5.8986,7.9827;4.2501,-4.3255,2.3849;5.6281,-4.5856,2.6599;

Chemical Details

Atom Count
Formula:C13H16ClNO2
All Atoms:33
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.90427
Area:468.637
Solvation:-3.81166
Coulombic:-18.951
Bond Count [?]
All:33
Single:29
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:253.724
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.85
LogP (Chemaxon):3.48

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Descriptor Annotations

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