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CAS 16390-07-1 4-chloro-1′-(4-methoxyphenyl)benzohydrazide molecular structure lightbox
CAS RN: 16390-07-1

4-chloro-1′-(4-methoxyphenyl)benzohydrazide

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  • Product code: starshine_CAS16390-07-1
  • Purity/Analytical Methods: >99.0%
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16390-07-1 / 4-chloro-N-(4-methoxyphenyl)benzohydrazide

Standard CAS: 16390-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16390-07-1
Multi CAS
No
Molecular Formula
C14H13ClN2O2
Molecular Weight
276.720000
Exact Mass
276.066555
SMILES
COC1=CC=C(C=C1)N(C(=O)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C14H13ClN2O2/c1-19-13-8-6-12(7-9-13)17(16)14(18)10-2-4-11(15)5-3-10/h2-9H,16H2,1H3
InChIKey
IURNVVIQOMTXSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.44
TPSA
55.56

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

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

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