UW7
概要
表記: | (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid |
組成式: | C8 H11 N3 O2 |
電荷: | 0 |
化学式量: | 181.192 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (5~{S})-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2n(c1CC(C(O)=O)CCc1n2)C |
InChI | InChI | 1.03 | InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1 |
InChIKey | InChI | 1.03 | KSSGMJJRJZLREA-YFKPBYRVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc2CC[C@@H](Cc12)C(O)=O |
SMILES | CACTVS | 3.385 | Cn1nnc2CC[CH](Cc12)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nn1)CC[C@@H](C2)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nn1)CCC(C2)C(=O)O |