Name | Abscisic acid, |
Wikidata | Q27131879 |
Mol. formula | C15H20O4 |
CAS registry number | - |
Mol. weight | 264.3175 |
Temporary LOTUS id | LTS0140631 |
Name | Abscisic acid, |
Canonical SMILES | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O |
2D SMILES | CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O |
IUPAC name | (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid |
InChI | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+ |
InChIKey | JLIDBLDQVAYHNE-WEYXYWBQSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1=CCCCC1 |
Pathway | Superclass | Class |
Terpenoids | Apocarotenoids | Apocarotenoids(ε-) |
Total atom number | 39 |
Heavy atom number | 19 |
Bond count | 19 |
Number of carbons | 15 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1.69 |
Alogp | 2 |
Alogp2 | 3.99 |
Apol | 42.9439 |
Bpol | 23.7801 |
EccentricConnectivityIndexDescriptor | 287 |
FmfDescriptor | 0.3158 |
Fsp3 | 0.4667 |
FragmentComplexityDescriptor | 1179.04 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 710 |
Xlogp | 0.878 |
ZagrebIndex | 96 |
TopoPSA | 74.6 |