(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid

(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid

CAS: 145438-94-4

Formula: C9H15NO2

SMILES: [H][C@@]12C[C@H](N[C@@]1([H])CCCC2)C(O)=O

IUPAC: (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid

InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1

Composition: C (63.88%), H (8.93%), N (8.28%), O (18.91%)

Molar Mass: 169.224

Atom Count: 27

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	3
Exact Mass	169.110278727
Formal Charge	0
FSP3	0.89
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	CQYBNXGHMBNGCG-CSMHCCOUSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.28
Topological Polar Surface Area	49.33
Polarizability	17.9
Ring Count	2
Rotatable Bond Count	1

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