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Chemical ID: 7977664
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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