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Chemical ID: 7967982
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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