1,2,4-Benzotriazine-3-acetic acid, 7-bromo-, ethyl ester

CAS Number: 100033-12-3
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CCOC(Cc1nnc(cc(cc2)Br)c2n1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C11H10N3O2Br
Molecular Weight
296.123
Drug-likeness
-13.354
CAS
100033-12-3
InChI key
KBMQAIJZUIFGPE-UHFFFAOYSA-N
SMILES
CCOC(Cc1nnc(cc(cc2)Br)c2n1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100033-12-3
Molecule Name 1,2,4-Benzotriazine-3-acetic acid, 7-bromo-, ethyl ester
Molecular Formula C11H10N3O2Br
SMILES CCOC(Cc1nnc(cc(cc2)Br)c2n1)=O
InChI InChI=1S/C11H10BrN3O2/c1-2-17-11(16)6-10-13-8-4-3-7(12)5-9(8)14-15-10/h3-5H,2,6H2,1H3
InChI Key KBMQAIJZUIFGPE-UHFFFAOYSA-N
CanonicalSyTyLFy c631cd1d1e64a939
TotalMolweight 296.123
Molecular Weight 296.123
MonoisotopicMass 294.995638
CLogP 1.639
CLogS -2.081
H Acceptors 5
TotalSurfaceArea 190.3
Relative PSA 0.29401
PolarSurfaceArea 64.97
Drug-likeness -13.354
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.70588
Molecula Flexibility 0.41354
Molecular Complexity 0.73536
Fragments 1
Non HAtoms 17
NonCHAtoms 6
Electronegative Atoms 6
Rotatable Bond 4
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 10
Sp3Atoms 4
Aromatic Nitrogens 3

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