Chemical : (1H-Indol-3-yl)(2-nitrophenyl)methanone
Casrn : 821767-63-9 |
MolName : (1H-Indol-3-yl)(2-nitrophenyl)methanone |
MolecularFormula : C15H10N2O3 |
Smiles : [O-][N+](c(cccc1)c1C(c1c[nH]c2c1cccc2)=O)=O |
InChI : InChI=1S/C15H10N2O3/c18-15(11-6-2-4-8-14(11)17(19)20)12-9-16-13-7-3-1-5-10(12)13/h1-9,16H |
InChIK : HZVYZDPDMJLFJW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 79c20e8f6d6315f0 |
TotalMolweight : 266.255 |
Molweight : 266.255 |
MonoisotopicMass : 266.069143 |
CLogP : 1.9074 |
CLogS : -4.701 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 198.61 |
Relative PSA : 0.28926 |
PolarSurfaceArea : 78.68 |
Druglikeness : -4.2978 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.38571 |
Molecular Complexity : 0.82714 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |