10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,9,12,14-heptaen-5-ol

10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,9,12,14-heptaen-5-ol

CAS: 139079-39-3

Formula: C21H25N3O3S

SMILES: OCCOCCN1CCN(CC1)C1=NC2=CC=C(O)C=C2SC2=C1C=CC=C2

IUPAC: 10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,9,12,14-heptaen-5-ol

InChI: InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2

Composition: C (63.14%), H (6.31%), N (10.52%), O (12.01%), S (8.02%)

Molar Mass: 399.51

Atom Count: 53

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	399.161662851
Formal Charge	0
FSP3	0.38
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	VEGVCHRFYPFJFO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	116.07
Topological Polar Surface Area	68.53
Polarizability	43.35
Ring Count	4
Rotatable Bond Count	5

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