Chemical ID: 7967982

c1ccc(cc1)COc2cccc3c2c(c[nH]3)C=O
Chemical ID:
7967982
Name [?]:
4-benzyloxy-1H-indole-3-carbaldehyde
SMILES [?]:
c1ccc(cc1)COc2cccc3c2c(c[nH]3)C=O
InChi [?]:
InChI=1/C16H13NO2/c18-10-13-9-17-14-7-4-8-15(16(13)14)19-11-12-5-2-1-3-6-12/h1-10,17H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,12,10,16,18,7,4,15,13,9,14,17,19,8/E:(2,3)(5,6)/rA:19nCCCCCCCOCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s13s16;s15;d18;/rC:-.0167,1.3781,.0096;1.1709,2.0855,.0021;2.3773,1.4107,-.013;2.396,.0285,-.0201;1.2084,-.6789,-.0117;.0021,-.0041,.002;3.7112,-.7071,-.0376;4.141,-.9464,1.3041;5.3249,-1.6087,1.225;5.8732,-1.9098,-.009;7.0811,-2.585,-.0893;7.7515,-2.9655,1.0531;7.2175,-2.673,2.3049;5.9985,-1.9845,2.3883;5.7166,-1.8358,3.8297;6.7675,-2.4349,4.4902;7.6475,-2.9203,3.5928;4.5919,-1.2036,4.4163;4.4858,-1.1527,5.6246;

Chemical Details

Atom Count
Formula:C10H6O2S
All Atoms:32
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.05396
Area:442.99
Solvation:-3.02078
Coulombic:-28.0536
Bond Count [?]
All:34
Single:26
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:251.28
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.41
LogP (Chemaxon):3.65

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Descriptor Annotations

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