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CAS 123792-59-6 3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine molecular structure lightbox
CAS RN: 123792-59-6

3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

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  • Product code: starshine_CAS123792-59-6
  • Purity/Analytical Methods: >99.0%
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123792-59-6 / 3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

Standard CAS: 123792-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123792-59-6
Multi CAS
No
Molecular Formula
C10H12N2O2
Molecular Weight
192.210000
Exact Mass
192.089878
SMILES
C1CCC2=C(CC1)N=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O2/c13-12(14)9-6-8-4-2-1-3-5-10(8)11-7-9/h6-7H,1-5H2
InChIKey
VWVCKAQKUQSCGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.15
TPSA
56.03

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.5
Consensus LogP
2.25
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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