U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C12H14N2.ClH
Molecular Weight 222.714
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PNU-181731 HYDROCHLORIDE

SMILES

Cl.C1CN2C(CCN1)=CC3=CC=CC=C23

InChI

InChIKey=AVGYBFCGNFIKCN-UHFFFAOYSA-N
InChI=1S/C12H14N2.ClH/c1-2-4-12-10(3-1)9-11-5-6-13-7-8-14(11)12;/h1-4,9,13H,5-8H2;1H

HIDE SMILES / InChI

Molecular Formula C12H14N2
Molecular Weight 186.253
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
N9C7Z42KQU
Record Status Validated (UNII)
Record Version